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

C26H30N4O — CID 92587097

IUPAC(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H30N4O/c1-2-15-30-17-16-29(19-22-7-11-27-12-8-22)20-25(26(30)31)18-21-3-5-23(6-4-21)24-9-13-28-14-10-24/h3-14,25H,2,15-20H2,1H3/t25-/m1/s1
InChIKeyISCBCLWIOYSXKE-RUZDIDTESA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds7

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

(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587097) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587097
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H30N4O/c1-2-15-30-17-16-29(19-22-7-11-27-12-8-22)20-25(26(30)31)18-21-3-5-23(6-4-21)24-9-13-28-14-10-24/h3-14,25H,2,15-20H2,1H3/t25-/m1/s1
InChIKeyISCBCLWIOYSXKE-RUZDIDTESA-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 (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591406
1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230453
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281
1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230446
(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587275
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591363
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174

Frequently Asked Questions

What is the IUPAC name of (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587097) is (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ISCBCLWIOYSXKE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N4O/c1-2-15-30-17-16-29(19-22-7-11-27-12-8-22)20-25(26(30)31)18-21-3-5-23(6-4-21)24-9-13-28-14-10-24/h3-14,25H,2,15-20H2,1H3/t25-/m1/s1.
What are the key properties of (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-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 (6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).