(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

C27H36N4O3 — CID 155317606

IUPAC(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC5CN(C)CC5C4)c3)c2OC2(C)CCC2)N1C(=O)O
InChIInChI=1S/C27H36N4O3/c1-17-5-6-23-24(31(17)26(32)33)8-7-22(25(23)34-27(2)9-4-10-27)20-13-28-30(16-20)21-11-18-14-29(3)15-19(18)12-21/h7-8,13,16-19,21H,4-6,9-12,14-15H2,1-3H3,(H,32,33)/t17-,18?,19?,21?/m0/s1
InChIKeyYPFYBNWBVNVOGQ-GGQJKKPXSA-N
MW464.61 g/mol
LogP5.20
Rot. Bonds4

About (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 155317606) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID155317606
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC5CN(C)CC5C4)c3)c2OC2(C)CCC2)N1C(=O)O
InChIInChI=1S/C27H36N4O3/c1-17-5-6-23-24(31(17)26(32)33)8-7-22(25(23)34-27(2)9-4-10-27)20-13-28-30(16-20)21-11-18-14-29(3)15-19(18)12-21/h7-8,13,16-19,21H,4-6,9-12,14-15H2,1-3H3,(H,32,33)/t17-,18?,19?,21?/m0/s1
InChIKeyYPFYBNWBVNVOGQ-GGQJKKPXSA-N
XLogP5.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Related Compounds

CID 137649726
CID 137649726
CID 118075387
CID 118075387
CID 118075388
CID 118075388
CID 118075395
CID 118075395
CID 118075414
CID 118075414
CID 118075422
CID 118075422
CID 118075423
CID 118075423
CID 118075449
CID 118075449
CID 118075450
CID 118075450
CID 118075451
CID 118075451
CID 118075453
CID 118075453
CID 118075460
CID 118075460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 155317606) is (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC5CN(C)CC5C4)c3)c2OC2(C)CCC2)N1C(=O)O.
What is the InChIKey of (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is YPFYBNWBVNVOGQ-GGQJKKPXSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-17-5-6-23-24(31(17)26(32)33)8-7-22(25(23)34-27(2)9-4-10-27)20-13-28-30(16-20)21-11-18-14-29(3)15-19(18)12-21/h7-8,13,16-19,21H,4-6,9-12,14-15H2,1-3H3,(H,32,33)/t17-,18?,19?,21?/m0/s1.
What are the key properties of (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 464.61 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(1-methylcyclobutyl)oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 155317606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).