(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one

C25H33N3O5 — CID 26145137

IUPAC(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
SMILESC=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCC3CC3)C2)CC1=O
InChIInChI=1S/C25H33N3O5/c1-3-9-26-13-20(11-23(26)29)25(31)28-15-22(33-17-18-7-8-18)14-27(24(30)16-28)12-19-5-4-6-21(10-19)32-2/h3-6,10,18,20,22H,1,7-9,11-17H2,2H3/t20-,22-/m1/s1
InChIKeyJJMLSVYYARPIJN-IFMALSPDSA-N
MW455.56 g/mol
LogP1.70
Rot. Bonds9

About (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 26145137) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
PubChem CID26145137
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
SMILESC=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCC3CC3)C2)CC1=O
InChIInChI=1S/C25H33N3O5/c1-3-9-26-13-20(11-23(26)29)25(31)28-15-22(33-17-18-7-8-18)14-27(24(30)16-28)12-19-5-4-6-21(10-19)32-2/h3-6,10,18,20,22H,1,7-9,11-17H2,2H3/t20-,22-/m1/s1
InChIKeyJJMLSVYYARPIJN-IFMALSPDSA-N
XLogP1.70
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
CID 26139831
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26146126
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26147464
4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160705
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 93017942

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one (CID 26145137) is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one is C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCC3CC3)C2)CC1=O.
What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is JJMLSVYYARPIJN-IFMALSPDSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-3-9-26-13-20(11-23(26)29)25(31)28-15-22(33-17-18-7-8-18)14-27(24(30)16-28)12-19-5-4-6-21(10-19)32-2/h3-6,10,18,20,22H,1,7-9,11-17H2,2H3/t20-,22-/m1/s1.
What are the key properties of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 455.56 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).