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

C27H31N5O2 — CID 11812514

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](C)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C27H31N5O2/c1-26(12-5-6-13-31(3)25(26)33)20-8-7-9-22(14-20)34-23-15-21(11-10-19(23)16-28)27(2,29)24-17-30-18-32(24)4/h7-11,14-15,17-18H,5-6,12-13,29H2,1-4H3/t26-,27-/m0/s1
InChIKeyLIRHXIGWHONJAQ-SVBPBHIXSA-N
MW457.58 g/mol
LogP4.21
Rot. Bonds5

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

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 11812514) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID11812514
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](C)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C27H31N5O2/c1-26(12-5-6-13-31(3)25(26)33)20-8-7-9-22(14-20)34-23-15-21(11-10-19(23)16-28)27(2,29)24-17-30-18-32(24)4/h7-11,14-15,17-18H,5-6,12-13,29H2,1-4H3/t26-,27-/m0/s1
InChIKeyLIRHXIGWHONJAQ-SVBPBHIXSA-N
XLogP4.21
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.21
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)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 11812514) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-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)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CN1CCCC[C@@](C)(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)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is LIRHXIGWHONJAQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-26(12-5-6-13-31(3)25(26)33)20-8-7-9-22(14-20)34-23-15-21(11-10-19(23)16-28)27(2,29)24-17-30-18-32(24)4/h7-11,14-15,17-18H,5-6,12-13,29H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.21, 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)-1,3-dimethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11812514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).