(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H26N4O4 — CID 122094635

IUPAC(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCCn1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H26N4O4/c1-12-9-21(7-4-8-25-2)19-14(12)18-16(24)20-10-13-5-3-6-17(13,11-20)15(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)(H,18,19,24)/t13-,17+/m0/s1
InChIKeyYUODLSTUJBVJAM-SUMWQHHRSA-N
MW350.42 g/mol
LogP1.95
Rot. Bonds6

About (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122094635) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122094635
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCCn1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H26N4O4/c1-12-9-21(7-4-8-25-2)19-14(12)18-16(24)20-10-13-5-3-6-17(13,11-20)15(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)(H,18,19,24)/t13-,17+/m0/s1
InChIKeyYUODLSTUJBVJAM-SUMWQHHRSA-N
XLogP1.95
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052754
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013371
(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076872
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093388
(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093492
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122094635) is (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCCCn1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YUODLSTUJBVJAM-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-12-9-21(7-4-8-25-2)19-14(12)18-16(24)20-10-13-5-3-6-17(13,11-20)15(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)(H,18,19,24)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122094635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).