4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H33N3O6 — CID 86766065

IUPAC4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(C)nc2c(OCC)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc12
InChIInChI=1S/C29H33N3O6/c1-4-36-24-14-19(3)30-26-23(24)15-20(16-25(26)37-5-2)17-31-12-10-29(11-13-31)18-32(28(35)38-29)22-8-6-21(7-9-22)27(33)34/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H,33,34)
InChIKeyUZAYJKVDBMDXNB-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.03
Rot. Bonds8

About 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766065) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766065
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(C)nc2c(OCC)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc12
InChIInChI=1S/C29H33N3O6/c1-4-36-24-14-19(3)30-26-23(24)15-20(16-25(26)37-5-2)17-31-12-10-29(11-13-31)18-32(28(35)38-29)22-8-6-21(7-9-22)27(33)34/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H,33,34)
InChIKeyUZAYJKVDBMDXNB-UHFFFAOYSA-N
XLogP5.03
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766065) is 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(C)nc2c(OCC)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc12.
What is the InChIKey of 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is UZAYJKVDBMDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-4-36-24-14-19(3)30-26-23(24)15-20(16-25(26)37-5-2)17-31-12-10-29(11-13-31)18-32(28(35)38-29)22-8-6-21(7-9-22)27(33)34/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H,33,34).
What are the key properties of 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4,8-diethoxy-2-methylquinolin-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).