N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C23H28N4O2S — CID 55450404

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(C)C(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1cccs1
InChIInChI=1S/C23H28N4O2S/c1-26(2)19(20-8-7-13-30-20)15-24-22(28)16-10-11-17-18(14-16)25-21-9-5-3-4-6-12-27(21)23(17)29/h7-8,10-11,13-14,19H,3-6,9,12,15H2,1-2H3,(H,24,28)
InChIKeyCCLFEGVRDPUKNZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.61
Rot. Bonds5

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 55450404) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID55450404
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(C)C(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1cccs1
InChIInChI=1S/C23H28N4O2S/c1-26(2)19(20-8-7-13-30-20)15-24-22(28)16-10-11-17-18(14-16)25-21-9-5-3-4-6-12-27(21)23(17)29/h7-8,10-11,13-14,19H,3-6,9,12,15H2,1-2H3,(H,24,28)
InChIKeyCCLFEGVRDPUKNZ-UHFFFAOYSA-N
XLogP3.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 32629503
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid
CID 120528458
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 41000737
N-(4-methyl-2-morpholin-4-ylpentyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 43050217
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-[3-(N-methylanilino)propyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17435314
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N-[3-(4-methylpiperazin-1-yl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 20888925
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424640

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 55450404) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is CN(C)C(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is CCLFEGVRDPUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26(2)19(20-8-7-13-30-20)15-24-22(28)16-10-11-17-18(14-16)25-21-9-5-3-4-6-12-27(21)23(17)29/h7-8,10-11,13-14,19H,3-6,9,12,15H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 55450404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).