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

C31H37N5O2 — CID 11016692

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
InChIKeyKVTUJRZUQCULNT-IOWSJCHKSA-N
MW511.67 g/mol
LogP5.38
Rot. Bonds8

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

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 11016692) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID11016692
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
InChIKeyKVTUJRZUQCULNT-IOWSJCHKSA-N
XLogP5.38
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
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-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 11016692) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-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-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CN1CCCC[C@@](CCC2CC2)(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-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is KVTUJRZUQCULNT-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 511.67 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-[(3R)-3-(2-cyclopropylethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11016692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).