(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H30N4O — CID 92587255

IUPAC(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ccncc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H30N4O/c1-2-14-30-16-15-29(19-21-9-12-27-13-10-21)20-24(26(30)31)17-22-6-3-4-8-25(22)23-7-5-11-28-18-23/h3-13,18,24H,2,14-17,19-20H2,1H3/t24-/m0/s1
InChIKeyMOJZLJGHVABVFP-DEOSSOPVSA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds7

About (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587255) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587255
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ccncc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H30N4O/c1-2-14-30-16-15-29(19-21-9-12-27-13-10-21)20-24(26(30)31)17-22-6-3-4-8-25(22)23-7-5-11-28-18-23/h3-13,18,24H,2,14-17,19-20H2,1H3/t24-/m0/s1
InChIKeyMOJZLJGHVABVFP-DEOSSOPVSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587244
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
1-[(4-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230121
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664
(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587275
(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587097
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230137

Frequently Asked Questions

What is the IUPAC name of (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587255) is (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(Cc2ccncc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is MOJZLJGHVABVFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N4O/c1-2-14-30-16-15-29(19-21-9-12-27-13-10-21)20-24(26(30)31)17-22-6-3-4-8-25(22)23-7-5-11-28-18-23/h3-13,18,24H,2,14-17,19-20H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 414.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).