(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H32N4O2 — CID 92551309

IUPAC(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC[C@H](C(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30)/t19-,22+/m1/s1
InChIKeyGLVGSWVHYNAPSC-KNQAVFIVSA-N
MW420.56 g/mol
LogP2.74
Rot. Bonds5

About (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92551309) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92551309
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC[C@H](C(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30)/t19-,22+/m1/s1
InChIKeyGLVGSWVHYNAPSC-KNQAVFIVSA-N
XLogP2.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92551309) is (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is C[C@H](C(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccncc2)C1)N1CCCCC1.
What is the InChIKey of (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GLVGSWVHYNAPSC-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30)/t19-,22+/m1/s1.
What are the key properties of (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 420.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92551309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).