(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid

C26H28Cl2N4O6 — CID 68673381

IUPAC(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC(=O)OC(c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)O)ccc21
InChIInChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/t21-,22?/m0/s1
InChIKeyHZQSNYKHEJUSFU-HMTLIYDFSA-N
MW563.44 g/mol
LogP6.95
Rot. Bonds4

About (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid

(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid (PubChem CID 68673381) has the molecular formula C26H28Cl2N4O6 and a molecular weight of 563.44 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
PubChem CID68673381
Molecular FormulaC26H28Cl2N4O6
Molecular Weight563.44 g/mol
Exact Mass562.14
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC(=O)OC(c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)O)ccc21
InChIInChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/t21-,22?/m0/s1
InChIKeyHZQSNYKHEJUSFU-HMTLIYDFSA-N
XLogP6.95
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate
CID 86648008
tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
CID 58581129
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
CID 86722611
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361889
4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid (CID 68673381) is (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)n1ncc2cc(NC(=O)OC(c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)O)ccc21.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is HZQSNYKHEJUSFU-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid?
(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 563.44 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68673381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).