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

C27H27N5O4 — CID 35338389

IUPACN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCc1ccco1)Nc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C27H27N5O4/c33-25(29-19-9-11-20(12-10-19)30-27(35)28-17-21-6-5-15-36-21)18-8-13-22-23(16-18)31-24-7-3-1-2-4-14-32(24)26(22)34/h5-6,8-13,15-16H,1-4,7,14,17H2,(H,29,33)(H2,28,30,35)
InChIKeyITQIOIYSJDLJET-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.68
Rot. Bonds5

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

N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 35338389) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID35338389
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC NameN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCc1ccco1)Nc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C27H27N5O4/c33-25(29-19-9-11-20(12-10-19)30-27(35)28-17-21-6-5-15-36-21)18-8-13-22-23(16-18)31-24-7-3-1-2-4-14-32(24)26(22)34/h5-6,8-13,15-16H,1-4,7,14,17H2,(H,29,33)(H2,28,30,35)
InChIKeyITQIOIYSJDLJET-UHFFFAOYSA-N
XLogP4.68
TPSA118.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 34656418
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-[(4-acetamidophenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24629937
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525918
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-(difluoromethylsulfanyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 26718293
12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16603183

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 35338389) is N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(NCc1ccco1)Nc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1.
What is the InChIKey of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is ITQIOIYSJDLJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c33-25(29-19-9-11-20(12-10-19)30-27(35)28-17-21-6-5-15-36-21)18-8-13-22-23(16-18)31-24-7-3-1-2-4-14-32(24)26(22)34/h5-6,8-13,15-16H,1-4,7,14,17H2,(H,29,33)(H2,28,30,35).
What are the key properties of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 35338389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).