(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile

C22H18N4 — CID 102123342

IUPAC(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18N4/c1-14-3-7-16(8-4-14)19-18(11-23)21(26)22(12-24,13-25)20(19)17-9-5-15(2)6-10-17/h3-10,19-20H,26H2,1-2H3/t19-,20-/m0/s1
InChIKeyIUZVNUZIXQUDEE-PMACEKPBSA-N
MW338.41 g/mol
LogP3.95
Rot. Bonds2

About (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile

(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile (PubChem CID 102123342) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
PubChem CID102123342
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18N4/c1-14-3-7-16(8-4-14)19-18(11-23)21(26)22(12-24,13-25)20(19)17-9-5-15(2)6-10-17/h3-10,19-20H,26H2,1-2H3/t19-,20-/m0/s1
InChIKeyIUZVNUZIXQUDEE-PMACEKPBSA-N
XLogP3.95
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 10950203
(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 102392328
(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 704481
(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
CID 98441746
dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
CID 101197151
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
CID 102396633
(3R,5R)-2-amino-3-hydroxy-3-(4-methylphenyl)-5-phenylcyclopentene-1-carbonitrile
CID 10851061

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile (CID 102123342) is (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The InChIKey is IUZVNUZIXQUDEE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H18N4/c1-14-3-7-16(8-4-14)19-18(11-23)21(26)22(12-24,13-25)20(19)17-9-5-15(2)6-10-17/h3-10,19-20H,26H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile?
(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 102123342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).