N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C27H32N4O2 — CID 34470728

IUPACN-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C27H32N4O2/c1-29(19-20-9-12-22(13-10-20)30-15-5-3-6-16-30)26(32)21-11-14-23-24(18-21)28-25-8-4-2-7-17-31(25)27(23)33/h9-14,18H,2-8,15-17,19H2,1H3
InChIKeyROYVWVRIUCEZRM-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.39
Rot. Bonds4

About N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 34470728) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID34470728
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C27H32N4O2/c1-29(19-20-9-12-22(13-10-20)30-15-5-3-6-16-30)26(32)21-11-14-23-24(18-21)28-25-8-4-2-7-17-31(25)27(23)33/h9-14,18H,2-8,15-17,19H2,1H3
InChIKeyROYVWVRIUCEZRM-UHFFFAOYSA-N
XLogP4.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9483197
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 25465262
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 30593668
N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25469327
N-benzyl-11-oxo-N-propan-2-yl-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551015
N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide
CID 25391675
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55405675
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33344564

Frequently Asked Questions

What is the IUPAC name of N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 34470728) is N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is ROYVWVRIUCEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-29(19-20-9-12-22(13-10-20)30-15-5-3-6-16-30)26(32)21-11-14-23-24(18-21)28-25-8-4-2-7-17-31(25)27(23)33/h9-14,18H,2-8,15-17,19H2,1H3.
What are the key properties of N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 34470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).