4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H29N3O3 — CID 72720578

IUPAC4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5cccnc5c4)cc3O)CC2)CN1C1CC1
InChIInChI=1S/C27H29N3O3/c31-25-15-21(20-4-3-19-2-1-11-28-24(19)14-20)5-6-22(25)16-29-12-9-27(10-13-29)18-30(23-7-8-23)26(32)17-33-27/h1-6,11,14-15,23,31H,7-10,12-13,16-18H2
InChIKeyAJSHLKSAMFFTOM-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.96
Rot. Bonds4

About 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72720578) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72720578
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5cccnc5c4)cc3O)CC2)CN1C1CC1
InChIInChI=1S/C27H29N3O3/c31-25-15-21(20-4-3-19-2-1-11-28-24(19)14-20)5-6-22(25)16-29-12-9-27(10-13-29)18-30(23-7-8-23)26(32)17-33-27/h1-6,11,14-15,23,31H,7-10,12-13,16-18H2
InChIKeyAJSHLKSAMFFTOM-UHFFFAOYSA-N
XLogP3.96
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 72721907
4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72706944
9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720993
3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
CID 71270755
9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721091
9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721699
4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721094
4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085061
9-[[4-(1,3-benzothiazol-5-yl)-2,6-difluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 72722001
7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
CID 71549898
9-[(2,6-difluoro-4-quinolin-7-ylphenyl)methyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,10-dione
CID 71550036
4-phenyl-9-(quinolin-6-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986063

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72720578) is 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3ccc(-c4ccc5cccnc5c4)cc3O)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is AJSHLKSAMFFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-25-15-21(20-4-3-19-2-1-11-28-24(19)14-20)5-6-22(25)16-29-12-9-27(10-13-29)18-30(23-7-8-23)26(32)17-33-27/h1-6,11,14-15,23,31H,7-10,12-13,16-18H2.
What are the key properties of 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 443.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72720578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).