4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide

C38H41N7O5 — CID 118055494

IUPAC4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)nc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41N7O5/c1-25-19-31-32(39-23-30-5-3-13-45(30)38(31)48)21-34(25)50-16-4-6-36(46)41-28-9-7-26(8-10-28)27-20-33(43(2)24-27)37(47)42-29-11-12-35(40-22-29)44-14-17-49-18-15-44/h7-12,19-24,30H,3-6,13-18H2,1-2H3,(H,41,46)(H,42,47)/t30-/m0/s1
InChIKeyVXNNIEULPOVWRR-PMERELPUSA-N
MW675.79 g/mol
LogP5.60
Rot. Bonds10

About 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide

4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide (PubChem CID 118055494) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide
PubChem CID118055494
Molecular FormulaC38H41N7O5
Molecular Weight675.79 g/mol
Exact Mass675.32
IUPAC Name4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)nc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41N7O5/c1-25-19-31-32(39-23-30-5-3-13-45(30)38(31)48)21-34(25)50-16-4-6-36(46)41-28-9-7-26(8-10-28)27-20-33(43(2)24-27)37(47)42-29-11-12-35(40-22-29)44-14-17-49-18-15-44/h7-12,19-24,30H,3-6,13-18H2,1-2H3,(H,41,46)(H,42,47)/t30-/m0/s1
InChIKeyVXNNIEULPOVWRR-PMERELPUSA-N
XLogP5.60
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide (CID 118055494) is 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide is Cc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)nc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide?
The InChIKey is VXNNIEULPOVWRR-PMERELPUSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-25-19-31-32(39-23-30-5-3-13-45(30)38(31)48)21-34(25)50-16-4-6-36(46)41-28-9-7-26(8-10-28)27-20-33(43(2)24-27)37(47)42-29-11-12-35(40-22-29)44-14-17-49-18-15-44/h7-12,19-24,30H,3-6,13-18H2,1-2H3,(H,41,46)(H,42,47)/t30-/m0/s1.
What are the key properties of 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide?
4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide has a molecular weight of 675.79 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide is sourced from PubChem (CID 118055494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).