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

C30H37N5O2 — CID 11060155

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1
InChIKeyWKHUKTIZMOPZJE-KYJUHHDHSA-N
MW499.66 g/mol
LogP5.38
Rot. Bonds8

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

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 11060155) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID11060155
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1
InChIKeyWKHUKTIZMOPZJE-KYJUHHDHSA-N
XLogP5.38
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-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)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 11060155) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-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)-3-butyl-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)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.
What is the InChIKey of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is WKHUKTIZMOPZJE-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 499.66 g/mol, XLogP of 5.38, 8 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)-3-butyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11060155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).