3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

C30H35N5O — CID 89085301

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3=CC=C(C)NC3C)CC2)/c1=C/N
InChIInChI=1S/C30H35N5O/c1-4-6-24-16-25(23-8-5-7-22(15-23)18-31)17-29(28(24)19-32)34-26-11-13-35(14-12-26)30(36)27-10-9-20(2)33-21(27)3/h4-7,9-10,15-17,19,21,23,26,33-34H,1,8,11-14,32H2,2-3H3/b24-6-,28-19+
InChIKeyQRXMLWLSDSHNET-BHKYITSESA-N
MW481.64 g/mol
LogP3.07
Rot. Bonds5

About 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085301) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085301
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3=CC=C(C)NC3C)CC2)/c1=C/N
InChIInChI=1S/C30H35N5O/c1-4-6-24-16-25(23-8-5-7-22(15-23)18-31)17-29(28(24)19-32)34-26-11-13-35(14-12-26)30(36)27-10-9-20(2)33-21(27)3/h4-7,9-10,15-17,19,21,23,26,33-34H,1,8,11-14,32H2,2-3H3/b24-6-,28-19+
InChIKeyQRXMLWLSDSHNET-BHKYITSESA-N
XLogP3.07
TPSA94.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89085301) is 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3=CC=C(C)NC3C)CC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is QRXMLWLSDSHNET-BHKYITSESA-N. The full InChI is InChI=1S/C30H35N5O/c1-4-6-24-16-25(23-8-5-7-22(15-23)18-31)17-29(28(24)19-32)34-26-11-13-35(14-12-26)30(36)27-10-9-20(2)33-21(27)3/h4-7,9-10,15-17,19,21,23,26,33-34H,1,8,11-14,32H2,2-3H3/b24-6-,28-19+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 481.64 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).