6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide

C32H46N6O2 — CID 163912247

IUPAC6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCN(CC1CCC(N(C)C)CC1)C1=C(C)C(C(=O)NCc2c(C)cc(C)[nH]c2=O)=CCC(c2cn(C)cn2)=C1
InChIInChI=1S/C32H46N6O2/c1-8-38(18-24-9-12-26(13-10-24)36(5)6)30-16-25(29-19-37(7)20-34-29)11-14-27(23(30)4)31(39)33-17-28-21(2)15-22(3)35-32(28)40/h14-16,19-20,24,26H,8-13,17-18H2,1-7H3,(H,33,39)(H,35,40)
InChIKeyQTDAIVJJDJKVKJ-UHFFFAOYSA-N
MW546.76 g/mol
LogP4.47
Rot. Bonds9

About 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide

6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 163912247) has the molecular formula C32H46N6O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID163912247
Molecular FormulaC32H46N6O2
Molecular Weight546.76 g/mol
Exact Mass546.37
IUPAC Name6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCN(CC1CCC(N(C)C)CC1)C1=C(C)C(C(=O)NCc2c(C)cc(C)[nH]c2=O)=CCC(c2cn(C)cn2)=C1
InChIInChI=1S/C32H46N6O2/c1-8-38(18-24-9-12-26(13-10-24)36(5)6)30-16-25(29-19-37(7)20-34-29)11-14-27(23(30)4)31(39)33-17-28-21(2)15-22(3)35-32(28)40/h14-16,19-20,24,26H,8-13,17-18H2,1-7H3,(H,33,39)(H,35,40)
InChIKeyQTDAIVJJDJKVKJ-UHFFFAOYSA-N
XLogP4.47
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide (CID 163912247) is 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide is CCN(CC1CCC(N(C)C)CC1)C1=C(C)C(C(=O)NCc2c(C)cc(C)[nH]c2=O)=CCC(c2cn(C)cn2)=C1.
What is the InChIKey of 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is QTDAIVJJDJKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O2/c1-8-38(18-24-9-12-26(13-10-24)36(5)6)30-16-25(29-19-37(7)20-34-29)11-14-27(23(30)4)31(39)33-17-28-21(2)15-22(3)35-32(28)40/h14-16,19-20,24,26H,8-13,17-18H2,1-7H3,(H,33,39)(H,35,40).
What are the key properties of 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide?
6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 546.76 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-(1-methylimidazol-4-yl)cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 163912247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).