4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C29H34N2O4 — CID 54764863

IUPAC4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3CC3)cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1
InChIInChI=1S/C29H34N2O4/c1-28(2)10-9-22-15-23(19-3-4-19)16-24(26(22)34-28)18-31-13-11-29(12-14-31)17-25(30-35-29)20-5-7-21(8-6-20)27(32)33/h5-8,15-16,19H,3-4,9-14,17-18H2,1-2H3,(H,32,33)
InChIKeyURMSCUCOBSHLQN-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.53
Rot. Bonds5

About 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54764863) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID54764863
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3CC3)cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1
InChIInChI=1S/C29H34N2O4/c1-28(2)10-9-22-15-23(19-3-4-19)16-24(26(22)34-28)18-31-13-11-29(12-14-31)17-25(30-35-29)20-5-7-21(8-6-20)27(32)33/h5-8,15-16,19H,3-4,9-14,17-18H2,1-2H3,(H,32,33)
InChIKeyURMSCUCOBSHLQN-UHFFFAOYSA-N
XLogP5.53
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54764863) is 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC1(C)CCc2cc(C3CC3)cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1.
What is the InChIKey of 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is URMSCUCOBSHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-28(2)10-9-22-15-23(19-3-4-19)16-24(26(22)34-28)18-31-13-11-29(12-14-31)17-25(30-35-29)20-5-7-21(8-6-20)27(32)33/h5-8,15-16,19H,3-4,9-14,17-18H2,1-2H3,(H,32,33).
What are the key properties of 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).