2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C26H30N4O — CID 52943291

IUPAC2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCCC3)nc2c1C#N
InChIInChI=1S/C26H30N4O/c1-17-21(15-27)23-25(31-26(28-23)19-11-7-8-12-19)24(22(17)18-9-5-4-6-10-18)30-14-13-20(16-30)29(2)3/h4-6,9-10,19-20H,7-8,11-14,16H2,1-3H3/t20-/m0/s1
InChIKeyKMGNPVRCRXRNPP-FQEVSTJZSA-N
MW414.55 g/mol
LogP5.47
Rot. Bonds4

About 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 52943291) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID52943291
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCCC3)nc2c1C#N
InChIInChI=1S/C26H30N4O/c1-17-21(15-27)23-25(31-26(28-23)19-11-7-8-12-19)24(22(17)18-9-5-4-6-10-18)30-14-13-20(16-30)29(2)3/h4-6,9-10,19-20H,7-8,11-14,16H2,1-3H3/t20-/m0/s1
InChIKeyKMGNPVRCRXRNPP-FQEVSTJZSA-N
XLogP5.47
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585123
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584519
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584988
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68999509
4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 52943291) is 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCCC3)nc2c1C#N.
What is the InChIKey of 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is KMGNPVRCRXRNPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O/c1-17-21(15-27)23-25(31-26(28-23)19-11-7-8-12-19)24(22(17)18-9-5-4-6-10-18)30-14-13-20(16-30)29(2)3/h4-6,9-10,19-20H,7-8,11-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 52943291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).