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

C29H35N5O2 — CID 11016388

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile
SMILESCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C29H35N5O2/c1-5-13-29(14-6-7-15-33(3)27(29)35)23-9-8-10-24(16-23)36-25-17-22(12-11-21(25)18-30)28(2,31)26-19-32-20-34(26)4/h8-12,16-17,19-20H,5-7,13-15,31H2,1-4H3/t28-,29-/m0/s1
InChIKeyQRWYVPGOSHKJPP-VMPREFPWSA-N
MW485.63 g/mol
LogP4.99
Rot. Bonds7

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

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile (PubChem CID 11016388) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile
PubChem CID11016388
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile
SMILESCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C29H35N5O2/c1-5-13-29(14-6-7-15-33(3)27(29)35)23-9-8-10-24(16-23)36-25-17-22(12-11-21(25)18-30)28(2,31)26-19-32-20-34(26)4/h8-12,16-17,19-20H,5-7,13-15,31H2,1-4H3/t28-,29-/m0/s1
InChIKeyQRWYVPGOSHKJPP-VMPREFPWSA-N
XLogP4.99
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.99
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)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile (CID 11016388) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-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-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile is CCC[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)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is QRWYVPGOSHKJPP-VMPREFPWSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-5-13-29(14-6-7-15-33(3)27(29)35)23-9-8-10-24(16-23)36-25-17-22(12-11-21(25)18-30)28(2,31)26-19-32-20-34(26)4/h8-12,16-17,19-20H,5-7,13-15,31H2,1-4H3/t28-,29-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 485.63 g/mol, XLogP of 4.99, 7 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-oxo-3-propylazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11016388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).