4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile

C26H29N5O2 — CID 11732951

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@H](c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C26H29N5O2/c1-26(28,24-16-29-17-31(24)3)20-11-10-19(15-27)23(14-20)33-21-8-6-7-18(13-21)22-9-4-5-12-30(2)25(22)32/h6-8,10-11,13-14,16-17,22H,4-5,9,12,28H2,1-3H3/t22-,26-/m0/s1
InChIKeyDXJRWWRZZPRGJB-NVQXNPDNSA-N
MW443.55 g/mol
LogP4.03
Rot. Bonds5

About 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 11732951) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID11732951
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@H](c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C26H29N5O2/c1-26(28,24-16-29-17-31(24)3)20-11-10-19(15-27)23(14-20)33-21-8-6-7-18(13-21)22-9-4-5-12-30(2)25(22)32/h6-8,10-11,13-14,16-17,22H,4-5,9,12,28H2,1-3H3/t22-,26-/m0/s1
InChIKeyDXJRWWRZZPRGJB-NVQXNPDNSA-N
XLogP4.03
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 11732951) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CN1CCCC[C@@H](c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O.
What is the InChIKey of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is DXJRWWRZZPRGJB-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-26(28,24-16-29-17-31(24)3)20-11-10-19(15-27)23(14-20)33-21-8-6-7-18(13-21)22-9-4-5-12-30(2)25(22)32/h6-8,10-11,13-14,16-17,22H,4-5,9,12,28H2,1-3H3/t22-,26-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11732951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).