3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid

C29H31N3O4 — CID 71270755

IUPAC3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2
InChIInChI=1S/C29H31N3O4/c33-27-18-36-29(19-32(27)24-9-10-24)11-14-31(15-12-29)26(17-28(34)35)22-6-3-20(4-7-22)23-8-5-21-2-1-13-30-25(21)16-23/h1-8,13,16,24,26H,9-12,14-15,17-19H2,(H,34,35)
InChIKeyRWTDADOILACFPR-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.27
Rot. Bonds6

About 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid

3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid (PubChem CID 71270755) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
PubChem CID71270755
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2
InChIInChI=1S/C29H31N3O4/c33-27-18-36-29(19-32(27)24-9-10-24)11-14-31(15-12-29)26(17-28(34)35)22-6-3-20(4-7-22)23-8-5-21-2-1-13-30-25(21)16-23/h1-8,13,16,24,26H,9-12,14-15,17-19H2,(H,34,35)
InChIKeyRWTDADOILACFPR-UHFFFAOYSA-N
XLogP4.27
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid?
The IUPAC name of 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid (CID 71270755) is 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid?
The canonical SMILES for 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid is O=C(O)CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2.
What is the InChIKey of 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid?
The InChIKey is RWTDADOILACFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c33-27-18-36-29(19-32(27)24-9-10-24)11-14-31(15-12-29)26(17-28(34)35)22-6-3-20(4-7-22)23-8-5-21-2-1-13-30-25(21)16-23/h1-8,13,16,24,26H,9-12,14-15,17-19H2,(H,34,35).
What are the key properties of 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid?
3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid is sourced from PubChem (CID 71270755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).