N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

C28H40N6O3 — CID 145488763

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCC1=CCC(NC(=O)N(CCCN2CCOCC2)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C=C1
InChIInChI=1S/C28H40N6O3/c1-21-7-10-23(11-8-21)31-28(36)34(14-4-13-33-15-17-37-18-16-33)20-22-9-12-26(30-19-22)27(35)32-25-6-3-2-5-24(25)29/h2-3,5,7-10,12,22-23,25H,4,6,11,13-20,29H2,1H3,(H,31,36)(H,32,35)
InChIKeyILSVBUZGWFGJDS-UHFFFAOYSA-N
MW508.67 g/mol
LogP1.91
Rot. Bonds9

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488763) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145488763
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCC1=CCC(NC(=O)N(CCCN2CCOCC2)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C=C1
InChIInChI=1S/C28H40N6O3/c1-21-7-10-23(11-8-21)31-28(36)34(14-4-13-33-15-17-37-18-16-33)20-22-9-12-26(30-19-22)27(35)32-25-6-3-2-5-24(25)29/h2-3,5,7-10,12,22-23,25H,4,6,11,13-20,29H2,1H3,(H,31,36)(H,32,35)
InChIKeyILSVBUZGWFGJDS-UHFFFAOYSA-N
XLogP1.91
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-isobutyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
CID 131899166
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488610
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145482070
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[2-cyclohexa-2,4-dien-1-ylethylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488718
(2Z)-2-amino-2-[(2E)-2-[[[1-[(3E)-5,6-dimethylhepta-1,3,5-trien-4-yl]piperidin-4-yl]amino]methylimino]cyclopentylidene]-1-morpholin-4-ylethanone
CID 153565345
1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one;ethane
CID 168921861
N-[2-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)ethyl]acetamide
CID 78351725
8-Methyl-N-[2-(morpholin-4-YL)ethyl]-1H-pyrrolo[3,2-H]quinoline-2-carboxamide
CID 136021724
1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one
CID 168921862

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488763) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is CC1=CCC(NC(=O)N(CCCN2CCOCC2)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C=C1.
What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is ILSVBUZGWFGJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-21-7-10-23(11-8-21)31-28(36)34(14-4-13-33-15-17-37-18-16-33)20-22-9-12-26(30-19-22)27(35)32-25-6-3-2-5-24(25)29/h2-3,5,7-10,12,22-23,25H,4,6,11,13-20,29H2,1H3,(H,31,36)(H,32,35).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).