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

C30H35N5O2 — CID 10874725

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1
InChIKeyXUQVGNQCLMEBOL-XZWHSSHBSA-N
MW497.64 g/mol
LogP4.99
Rot. Bonds7

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

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 10874725) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID10874725
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1
InChIKeyXUQVGNQCLMEBOL-XZWHSSHBSA-N
XLogP4.99
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-Ethyl-1-methyl-2-oxo-azepan-3-YL)-phenoxy]-4-[1-amino-1-(1-methyl-1H-imidizol-5-YL)-ethyl]-benzonitrile
CID 5287820
(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
CID 23646576
4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-benzonitrile
CID 3481678
2-[3-(3-Ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-4-(3-methyl-3H-imidazol-4-ylmethyl)-benzonitrile
CID 10884731
4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-{3-[1-methyl-2-oxo-3-(3,3,3-trifluoro-propyl)-azepan-3-yl]-phenoxy}-benzonitrile
CID 11092749
4-[Amino-(3-methyl-3H-imidazol-4-yl)-methyl]-2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-benzonitrile
CID 11730182
4-(Cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 18536130
32-Oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
CID 44317414
(20R)-19,20,21,22-Tetrahydro-5-methyl-19-oxo-17H-18,20-ethano-6,10:12,1 6-dimetheno-16H-imidazo-[3,4-h][1,8,11,14]oxatriazacycloeicosine-9-carbonitrile
CID 10971692
4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-[3-(1-methyl-2-oxo-3-propyl-azepan-3-yl)-phenoxy]-benzonitrile
CID 11016388
4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-{3-[3-(2-cyclopropyl-ethyl)-1-methyl-2-oxo-azepan-3-yl]-phenoxy}-benzonitrile
CID 11016692
4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-[3-(3-butyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-benzonitrile
CID 11060155

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 10874725) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CN1CCCC[C@@](CC2CC2)(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-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is XUQVGNQCLMEBOL-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 497.64 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-[(3R)-3-(cyclopropylmethyl)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 10874725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).