N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C24H27N3O4 — CID 55577273

IUPACN-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(OC)c1
InChIInChI=1S/C24H27N3O4/c1-30-18-10-8-17(21(14-18)31-2)15-25-23(28)16-9-11-19-20(13-16)26-22-7-5-3-4-6-12-27(22)24(19)29/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,25,28)
InChIKeyMRRDPYHIDPAJEZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.46
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 55577273) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID55577273
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(OC)c1
InChIInChI=1S/C24H27N3O4/c1-30-18-10-8-17(21(14-18)31-2)15-25-23(28)16-9-11-19-20(13-16)26-22-7-5-3-4-6-12-27(22)24(19)29/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,25,28)
InChIKeyMRRDPYHIDPAJEZ-UHFFFAOYSA-N
XLogP3.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methoxy-5-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]methyl]benzoate
CID 25481174
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33082304
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-[(4-acetamidophenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24629937
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N'-(3-methoxybenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873287
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 55577273) is N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is MRRDPYHIDPAJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-18-10-8-17(21(14-18)31-2)15-25-23(28)16-9-11-19-20(13-16)26-22-7-5-3-4-6-12-27(22)24(19)29/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,25,28).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 55577273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).