bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid

C120H104Cl4N27O11+ — CID 158003485

IUPACbis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1cccc(-c2c[nH+]c(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1
InChIInChI=1S/C31H26ClN7O3.2C30H26ClN7O2.C29H25ClN6O4/c32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;2*31-24-10-12-27(38-19-33-35-36-38)21(15-24)9-13-28(39)37-14-4-7-26(20-5-2-1-3-6-20)29(37)30(40)34-25-11-8-22-17-32-18-23(22)16-25;30-22-11-14-25(36-18-31-33-34-36)21(17-22)10-15-26(37)35-16-4-7-24(19-5-2-1-3-6-19)27(35)28(38)32-23-12-8-20(9-13-23)29(39)40/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);2*1-3,5-6,8-13,15-16,18-19,26,29H,4,7,14,17H2,(H,34,40);1-3,5-6,8-15,17-18,24,27H,4,7,16H2,(H,32,38)(H,39,40)/p+1/b14-11+;2*13-9+;15-10+/t;;;24-,27-/m...0/s1
InChIKeyFDZVOQPQZJSOQZ-KAXMCYNJSA-O
MW2242.14 g/mol
LogP18.77
Rot. Bonds26

About bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid

bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid (PubChem CID 158003485) has the molecular formula C120H104Cl4N27O11+ and a molecular weight of 2242.14 g/mol. Its IUPAC name is bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid.

Molecular Properties

Compound Namebis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid
PubChem CID158003485
Molecular FormulaC120H104Cl4N27O11+
Molecular Weight2242.14 g/mol
Exact Mass2238.72
IUPAC Namebis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1cccc(-c2c[nH+]c(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1
InChIInChI=1S/C31H26ClN7O3.2C30H26ClN7O2.C29H25ClN6O4/c32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;2*31-24-10-12-27(38-19-33-35-36-38)21(15-24)9-13-28(39)37-14-4-7-26(20-5-2-1-3-6-20)29(37)30(40)34-25-11-8-22-17-32-18-23(22)16-25;30-22-11-14-25(36-18-31-33-34-36)21(17-22)10-15-26(37)35-16-4-7-24(19-5-2-1-3-6-19)27(35)28(38)32-23-12-8-20(9-13-23)29(39)40/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);2*1-3,5-6,8-13,15-16,18-19,26,29H,4,7,14,17H2,(H,34,40);1-3,5-6,8-15,17-18,24,27H,4,7,16H2,(H,32,38)(H,39,40)/p+1/b14-11+;2*13-9+;15-10+/t;;;24-,27-/m...0/s1
InChIKeyFDZVOQPQZJSOQZ-KAXMCYNJSA-O
XLogP18.77
TPSA472.19 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.14
LogP ≤ 518.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid with MolForge

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Related Compounds

5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118106426
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid
CID 161156434
5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-methylbenzoic acid
CID 89650515
2-amino-5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid
CID 89651444
3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
CID 117979019
3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
CID 117979113
3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
CID 117979223
3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
CID 117991337
5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;hydrochloride
CID 118105878
5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
CID 118105879
3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid
CID 118106067
5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
CID 118106330

Frequently Asked Questions

What is the IUPAC name of bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid?
The IUPAC name of bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid (CID 158003485) is bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid.
What is the SMILES notation for bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid?
The canonical SMILES for bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid is O=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(Nc1ccc2c(c1)C=NC2)C1C(c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1cccc(-c2c[nH+]c(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.
What is the InChIKey of bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid?
The InChIKey is FDZVOQPQZJSOQZ-KAXMCYNJSA-O. The full InChI is InChI=1S/C31H26ClN7O3.2C30H26ClN7O2.C29H25ClN6O4/c32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;2*31-24-10-12-27(38-19-33-35-36-38)21(15-24)9-13-28(39)37-14-4-7-26(20-5-2-1-3-6-20)29(37)30(40)34-25-11-8-22-17-32-18-23(22)16-25;30-22-11-14-25(36-18-31-33-34-36)21(17-22)10-15-26(37)35-16-4-7-24(19-5-2-1-3-6-19)27(35)28(38)32-23-12-8-20(9-13-23)29(39)40/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);2*1-3,5-6,8-13,15-16,18-19,26,29H,4,7,14,17H2,(H,34,40);1-3,5-6,8-15,17-18,24,27H,4,7,16H2,(H,32,38)(H,39,40)/p+1/b14-11+;2*13-9+;15-10+/t;;;24-,27-/m...0/s1.
What are the key properties of bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid?
bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid has a molecular weight of 2242.14 g/mol, XLogP of 18.77, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-isoindol-5-yl)-3-phenylpiperidine-2-carboxamide);4-[[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;3-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-3-ium-5-yl]benzoic acid is sourced from PubChem (CID 158003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).