formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate

C28H25ClN6O5 — CID 160653658

IUPACformic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=C(C)N=C(Cn3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)C2)cc1.O=CO
InChIInChI=1S/C27H23ClN6O3.CH2O2/c1-17-23(19-5-3-18(4-6-19)11-27(36)37-2)14-22(30-17)15-33-10-9-20(12-26(33)35)24-13-21(28)7-8-25(24)34-16-29-31-32-34;2-1-3/h3-10,12-13,16H,11,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyRKTHNVJTWPJXQO-UHFFFAOYSA-N
MW561.00 g/mol
LogP3.84
Rot. Bonds7

About formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate

formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate (PubChem CID 160653658) has the molecular formula C28H25ClN6O5 and a molecular weight of 561.00 g/mol. Its IUPAC name is formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate
PubChem CID160653658
Molecular FormulaC28H25ClN6O5
Molecular Weight561.00 g/mol
Exact Mass560.16
IUPAC Nameformic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=C(C)N=C(Cn3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)C2)cc1.O=CO
InChIInChI=1S/C27H23ClN6O3.CH2O2/c1-17-23(19-5-3-18(4-6-19)11-27(36)37-2)14-22(30-17)15-33-10-9-20(12-26(33)35)24-13-21(28)7-8-25(24)34-16-29-31-32-34;2-1-3/h3-10,12-13,16H,11,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyRKTHNVJTWPJXQO-UHFFFAOYSA-N
XLogP3.84
TPSA141.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.00
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
CID 58116709
methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate
CID 58116724
methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
CID 58116688
methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate
CID 58116723
methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 159134586
3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106297
4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 148988362
tert-butyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
CID 58116695
[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 118106707
2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167590086
methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
CID 86301225
2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid
CID 159684059

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate?
The IUPAC name of formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate (CID 160653658) is formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate.
What is the SMILES notation for formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate?
The canonical SMILES for formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate is COC(=O)Cc1ccc(C2=C(C)N=C(Cn3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)C2)cc1.O=CO.
What is the InChIKey of formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate?
The InChIKey is RKTHNVJTWPJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3.CH2O2/c1-17-23(19-5-3-18(4-6-19)11-27(36)37-2)14-22(30-17)15-33-10-9-20(12-26(33)35)24-13-21(28)7-8-25(24)34-16-29-31-32-34;2-1-3/h3-10,12-13,16H,11,14-15H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate?
formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate has a molecular weight of 561.00 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]methyl]-5-methyl-3H-pyrrol-4-yl]phenyl]acetate is sourced from PubChem (CID 160653658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).