3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid

C27H31N3O4 — CID 129173378

IUPAC3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2C=CC(C3NC4(CC4)C(=O)N3C[C@@H]3CCN(C(=O)C4CC4)C3)=CC2)c1
InChIInChI=1S/C27H31N3O4/c31-24(20-8-9-20)29-13-10-17(15-29)16-30-23(28-27(11-12-27)26(30)34)19-6-4-18(5-7-19)21-2-1-3-22(14-21)25(32)33/h1-4,6-7,14,17-18,20,23,28H,5,8-13,15-16H2,(H,32,33)/t17-,18?,23?/m1/s1
InChIKeyFEHOZPQTPAFHNV-GBFLJEJBSA-N
MW461.56 g/mol
LogP2.90
Rot. Bonds6

About 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid

3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid (PubChem CID 129173378) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid
PubChem CID129173378
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2C=CC(C3NC4(CC4)C(=O)N3C[C@@H]3CCN(C(=O)C4CC4)C3)=CC2)c1
InChIInChI=1S/C27H31N3O4/c31-24(20-8-9-20)29-13-10-17(15-29)16-30-23(28-27(11-12-27)26(30)34)19-6-4-18(5-7-19)21-2-1-3-22(14-21)25(32)33/h1-4,6-7,14,17-18,20,23,28H,5,8-13,15-16H2,(H,32,33)/t17-,18?,23?/m1/s1
InChIKeyFEHOZPQTPAFHNV-GBFLJEJBSA-N
XLogP2.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid with MolForge

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Related Compounds

6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173398
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(2,3-dihydro-1H-indol-3-yl)-2-fluorophenyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173386
5-[4-(3a,7a-dihydro-1H-indol-3-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173519
6-[(1-methylpyrrolidin-3-yl)methyl]-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83245738
5-[4-(2,3,3a,4-tetrahydro-1H-indazol-5-yl)-5-chlorocyclohexa-1,5-dien-1-yl]-6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173212
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
cyclopropyl-[(3R,4S)-4-hydroxy-3-phenylpiperidin-1-yl]methanone
CID 13039297
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[5-(1H-indol-6-yl)thiophen-2-yl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123173310
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 119540404
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90001656
3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid
CID 136533017

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The IUPAC name of 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid (CID 129173378) is 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid is O=C(O)c1cccc(C2C=CC(C3NC4(CC4)C(=O)N3C[C@@H]3CCN(C(=O)C4CC4)C3)=CC2)c1.
What is the InChIKey of 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The InChIKey is FEHOZPQTPAFHNV-GBFLJEJBSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-24(20-8-9-20)29-13-10-17(15-29)16-30-23(28-27(11-12-27)26(30)34)19-6-4-18(5-7-19)21-2-1-3-22(14-21)25(32)33/h1-4,6-7,14,17-18,20,23,28H,5,8-13,15-16H2,(H,32,33)/t17-,18?,23?/m1/s1.
What are the key properties of 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid?
3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]heptan-5-yl]cyclohexa-2,4-dien-1-yl]benzoic acid is sourced from PubChem (CID 129173378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).