N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide

C49H63N9O4 — CID 91113557

IUPACN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2.C24H31N5O2/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-16-13-25-22(26-16)23(30)27-21-11-10-18(19-14-28(2)24(31)29(3)15-19)12-20(21)17-8-6-4-5-7-9-17/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);8,10-13,19H,4-7,9,14-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyJGGODQZCGSJOGL-UHFFFAOYSA-N
MW842.10 g/mol
LogP9.40
Rot. Bonds8

About N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide

N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide (PubChem CID 91113557) has the molecular formula C49H63N9O4 and a molecular weight of 842.10 g/mol. Its IUPAC name is N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide
PubChem CID91113557
Molecular FormulaC49H63N9O4
Molecular Weight842.10 g/mol
Exact Mass841.50
IUPAC NameN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2.C24H31N5O2/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-16-13-25-22(26-16)23(30)27-21-11-10-18(19-14-28(2)24(31)29(3)15-19)12-20(21)17-8-6-4-5-7-9-17/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);8,10-13,19H,4-7,9,14-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyJGGODQZCGSJOGL-UHFFFAOYSA-N
XLogP9.40
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.10
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide (CID 91113557) is N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide is Cc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is JGGODQZCGSJOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.C24H31N5O2/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-16-13-25-22(26-16)23(30)27-21-11-10-18(19-14-28(2)24(31)29(3)15-19)12-20(21)17-8-6-4-5-7-9-17/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);8,10-13,19H,4-7,9,14-15H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 842.10 g/mol, XLogP of 9.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91113557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).