[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C29H29N3O4 — CID 3798053

IUPAC[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)o1
InChIInChI=1S/C29H29N3O4/c1-21(33)35-20-24-13-12-23(36-24)19-31-14-7-15-32(17-16-31)29(34)26-18-28(22-8-3-2-4-9-22)30-27-11-6-5-10-25(26)27/h2-6,8-13,18H,7,14-17,19-20H2,1H3
InChIKeyAFHICTSSUOMVDY-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.91
Rot. Bonds6

About [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 3798053) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID3798053
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)o1
InChIInChI=1S/C29H29N3O4/c1-21(33)35-20-24-13-12-23(36-24)19-31-14-7-15-32(17-16-31)29(34)26-18-28(22-8-3-2-4-9-22)30-27-11-6-5-10-25(26)27/h2-6,8-13,18H,7,14-17,19-20H2,1H3
InChIKeyAFHICTSSUOMVDY-UHFFFAOYSA-N
XLogP4.91
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate with MolForge

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Related Compounds

[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 39979125
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 38417891
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3848621
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 3548276
N-[4-[4-(pyrrolidine-1-carbonyl)quinolin-2-yl]phenyl]acetamide
CID 50816149
(4-aminoazepan-1-yl)-(2-phenylquinolin-4-yl)methanone
CID 56913931
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112800068
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 3798053) is [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)o1.
What is the InChIKey of [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is AFHICTSSUOMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-21(33)35-20-24-13-12-23(36-24)19-31-14-7-15-32(17-16-31)29(34)26-18-28(22-8-3-2-4-9-22)30-27-11-6-5-10-25(26)27/h2-6,8-13,18H,7,14-17,19-20H2,1H3.
What are the key properties of [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 483.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 3798053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).