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

C28H28N4O3 — CID 55720389

IUPAC13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCc1ccc(OCc2cccnc2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C28H28N4O3/c33-27(30-18-20-8-11-23(12-9-20)35-19-21-6-5-14-29-17-21)22-10-13-24-25(16-22)31-26-7-3-1-2-4-15-32(26)28(24)34/h5-6,8-14,16-17H,1-4,7,15,18-19H2,(H,30,33)
InChIKeyCXXYMSXAPZGYDQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.42
Rot. Bonds6

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

13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 55720389) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID55720389
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCc1ccc(OCc2cccnc2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C28H28N4O3/c33-27(30-18-20-8-11-23(12-9-20)35-19-21-6-5-14-29-17-21)22-10-13-24-25(16-22)31-26-7-3-1-2-4-15-32(26)28(24)34/h5-6,8-14,16-17H,1-4,7,15,18-19H2,(H,30,33)
InChIKeyCXXYMSXAPZGYDQ-UHFFFAOYSA-N
XLogP4.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 167929035
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55724719
methyl 2-methoxy-5-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]methyl]benzoate
CID 25481174
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
4-methoxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46469585
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743

Frequently Asked Questions

What is the IUPAC name of 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 55720389) is 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(NCc1ccc(OCc2cccnc2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is CXXYMSXAPZGYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-27(30-18-20-8-11-23(12-9-20)35-19-21-6-5-14-29-17-21)22-10-13-24-25(16-22)31-26-7-3-1-2-4-15-32(26)28(24)34/h5-6,8-14,16-17H,1-4,7,15,18-19H2,(H,30,33).
What are the key properties of 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 55720389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).