N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide

C27H28N4O2 — CID 46288077

IUPACN-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)o1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C27H28N4O2/c32-27(28-18-21-14-15-22(33-21)19-31-16-8-1-2-9-17-31)25-23-12-6-7-13-24(23)29-30-26(25)20-10-4-3-5-11-20/h3-7,10-15H,1-2,8-9,16-19H2,(H,28,32)
InChIKeyGIIBXASIJXJHQN-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.20
Rot. Bonds6

About N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide

N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide (PubChem CID 46288077) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide
PubChem CID46288077
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)o1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C27H28N4O2/c32-27(28-18-21-14-15-22(33-21)19-31-16-8-1-2-9-17-31)25-23-12-6-7-13-24(23)29-30-26(25)20-10-4-3-5-11-20/h3-7,10-15H,1-2,8-9,16-19H2,(H,28,32)
InChIKeyGIIBXASIJXJHQN-UHFFFAOYSA-N
XLogP5.20
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-3-phenylcinnoline-4-carboxamide
CID 46288008
N-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)cinnoline-4-carboxamide
CID 46287953
N-[3-(N-ethylanilino)propyl]-3-phenylcinnoline-4-carboxamide
CID 46288010
3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)cinnoline-4-carboxamide
CID 46287897
N-benzyl-5-[(4-benzylpiperazin-1-yl)methyl]furan-2-carboxamide
CID 46055527
N-cyclohexyl-3-(4-methylphenyl)cinnoline-4-carboxamide
CID 46287873
6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylcinnoline-4-carboxamide
CID 46288142
3-(4-fluorophenyl)cinnoline-4-carboxylic acid
CID 125493041
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150
2,4,5-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 38710650
2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide?
The IUPAC name of N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide (CID 46288077) is N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide.
What is the SMILES notation for N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide?
The canonical SMILES for N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)o1)c1c(-c2ccccc2)nnc2ccccc12.
What is the InChIKey of N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide?
The InChIKey is GIIBXASIJXJHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-27(28-18-21-14-15-22(33-21)19-31-16-8-1-2-9-17-31)25-23-12-6-7-13-24(23)29-30-26(25)20-10-4-3-5-11-20/h3-7,10-15H,1-2,8-9,16-19H2,(H,28,32).
What are the key properties of N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide?
N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylmethyl)furan-2-yl]methyl]-3-phenylcinnoline-4-carboxamide is sourced from PubChem (CID 46288077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).