(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C18H23N3O4 — CID 95712680

IUPAC(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC2)O1
InChIInChI=1S/C18H23N3O4/c22-15-13(10-12-4-1-2-5-14(12)20-15)16(23)21-8-3-6-18(7-9-21)11-19-17(24)25-18/h10H,1-9,11H2,(H,19,24)(H,20,22)/t18-/m0/s1
InChIKeyXAAUDPPREOUFAX-SFHVURJKSA-N
MW345.40 g/mol
LogP1.36
Rot. Bonds1

About (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95712680) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95712680
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC2)O1
InChIInChI=1S/C18H23N3O4/c22-15-13(10-12-4-1-2-5-14(12)20-15)16(23)21-8-3-6-18(7-9-21)11-19-17(24)25-18/h10H,1-9,11H2,(H,19,24)(H,20,22)/t18-/m0/s1
InChIKeyXAAUDPPREOUFAX-SFHVURJKSA-N
XLogP1.36
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepane-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119418144
(5R)-9-(2-methylfuran-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724610
9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56911018
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720
8-(2-chlorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668800
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56916764
9-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56905303
3-[3-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 167748261
8-(4-iodobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 147984267
(5R)-9-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95710956
9-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56918533

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95712680) is (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NC[C@@]2(CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC2)O1.
What is the InChIKey of (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is XAAUDPPREOUFAX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-15-13(10-12-4-1-2-5-14(12)20-15)16(23)21-8-3-6-18(7-9-21)11-19-17(24)25-18/h10H,1-9,11H2,(H,19,24)(H,20,22)/t18-/m0/s1.
What are the key properties of (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 345.40 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95712680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).