1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide

C24H27N5O2 — CID 54770349

IUPAC1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCCC4)cc3)cnc2C1=O
InChIInChI=1S/C24H27N5O2/c1-29-15-19-12-18(14-27-21(19)22(29)30)17-7-5-16(6-8-17)11-20(13-25)28-23(31)24(26)9-3-2-4-10-24/h5-8,12,14,20H,2-4,9-11,15,26H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyHLJYQYDGRGMOJM-FQEVSTJZSA-N
MW417.51 g/mol
LogP2.55
Rot. Bonds5

About 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 54770349) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID54770349
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCCC4)cc3)cnc2C1=O
InChIInChI=1S/C24H27N5O2/c1-29-15-19-12-18(14-27-21(19)22(29)30)17-7-5-16(6-8-17)11-20(13-25)28-23(31)24(26)9-3-2-4-10-24/h5-8,12,14,20H,2-4,9-11,15,26H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyHLJYQYDGRGMOJM-FQEVSTJZSA-N
XLogP2.55
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 54770349) is 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide is CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCCC4)cc3)cnc2C1=O.
What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is HLJYQYDGRGMOJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-29-15-19-12-18(14-27-21(19)22(29)30)17-7-5-16(6-8-17)11-20(13-25)28-23(31)24(26)9-3-2-4-10-24/h5-8,12,14,20H,2-4,9-11,15,26H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54770349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).