1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

C27H31N3O3 — CID 175931011

IUPAC1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(-c3ccc(C)o3)nc3ccc(C)cc13)CC2
InChIInChI=1S/C27H31N3O3/c1-18-4-6-23-21(16-18)22(17-24(28-23)25-7-5-19(2)33-25)26(32)30-14-10-27(11-15-30)8-12-29(13-9-27)20(3)31/h4-7,16-17H,8-15H2,1-3H3
InChIKeyTTWOIUPTFSBAGL-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.98
Rot. Bonds2

About 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 175931011) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID175931011
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(-c3ccc(C)o3)nc3ccc(C)cc13)CC2
InChIInChI=1S/C27H31N3O3/c1-18-4-6-23-21(16-18)22(17-24(28-23)25-7-5-19(2)33-25)26(32)30-14-10-27(11-15-30)8-12-29(13-9-27)20(3)31/h4-7,16-17H,8-15H2,1-3H3
InChIKeyTTWOIUPTFSBAGL-UHFFFAOYSA-N
XLogP4.98
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749888
2-[4-[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 175931035
[4-(benzenesulfonyl)piperazin-1-yl]-[2-(5-methylfuran-2-yl)quinolin-4-yl]methanone
CID 1261213
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42750008
2-[5-(4-methoxyphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 51368379
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
[2-(2,3-dihydrofuran-5-yl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 71027528
6-bromo-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
CID 46779262
2-[5-(4-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 714202
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 175931011) is 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone is CC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(-c3ccc(C)o3)nc3ccc(C)cc13)CC2.
What is the InChIKey of 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is TTWOIUPTFSBAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-4-6-23-21(16-18)22(17-24(28-23)25-7-5-19(2)33-25)26(32)30-14-10-27(11-15-30)8-12-29(13-9-27)20(3)31/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 445.56 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 175931011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).