4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide

C38H39N7O5 — CID 70031230

IUPAC4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc2coccc-2c1NC(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=C(C#N)C(=O)c1ccc(C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C38H39N7O5/c1-25-20-29-24-50-19-13-30(29)34(25)43-36(42-32-6-2-3-18-45(38(32)49)23-33(46)44-16-4-5-17-44)31(21-39)35(47)27-7-9-28(10-8-27)37(48)41-22-26-11-14-40-15-12-26/h7-15,19-20,24,32,42-43H,2-6,16-18,22-23H2,1H3,(H,41,48)/t32-/m0/s1
InChIKeyRGIHLCWSTXQQPE-YTTGMZPUSA-N
MW673.77 g/mol
LogP4.64
Rot. Bonds11

About 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide

4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 70031230) has the molecular formula C38H39N7O5 and a molecular weight of 673.77 g/mol. Its IUPAC name is 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID70031230
Molecular FormulaC38H39N7O5
Molecular Weight673.77 g/mol
Exact Mass673.30
IUPAC Name4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc2coccc-2c1NC(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=C(C#N)C(=O)c1ccc(C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C38H39N7O5/c1-25-20-29-24-50-19-13-30(29)34(25)43-36(42-32-6-2-3-18-45(38(32)49)23-33(46)44-16-4-5-17-44)31(21-39)35(47)27-7-9-28(10-8-27)37(48)41-22-26-11-14-40-15-12-26/h7-15,19-20,24,32,42-43H,2-6,16-18,22-23H2,1H3,(H,41,48)/t32-/m0/s1
InChIKeyRGIHLCWSTXQQPE-YTTGMZPUSA-N
XLogP4.64
TPSA160.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.77
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide (CID 70031230) is 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide is Cc1cc2coccc-2c1NC(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=C(C#N)C(=O)c1ccc(C(=O)NCc2ccncc2)cc1.
What is the InChIKey of 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is RGIHLCWSTXQQPE-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H39N7O5/c1-25-20-29-24-50-19-13-30(29)34(25)43-36(42-32-6-2-3-18-45(38(32)49)23-33(46)44-16-4-5-17-44)31(21-39)35(47)27-7-9-28(10-8-27)37(48)41-22-26-11-14-40-15-12-26/h7-15,19-20,24,32,42-43H,2-6,16-18,22-23H2,1H3,(H,41,48)/t32-/m0/s1.
What are the key properties of 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 673.77 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-[(6-methylcyclopenta[c]pyran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 70031230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).