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

C18H26N4O4 — CID 122092130

IUPAC(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1nc(C2CCCOC2)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H26N4O4/c1-21-15(8-14(20-21)12-4-3-7-26-10-12)19-17(25)22-9-13-5-2-6-18(13,11-22)16(23)24/h8,12-13H,2-7,9-11H2,1H3,(H,19,25)(H,23,24)/t12?,13-,18+/m0/s1
InChIKeyJRNOGJIGKXABDM-QLYHWAPBSA-N
MW362.43 g/mol
LogP2.03
Rot. Bonds3

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

(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122092130) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122092130
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1nc(C2CCCOC2)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H26N4O4/c1-21-15(8-14(20-21)12-4-3-7-26-10-12)19-17(25)22-9-13-5-2-6-18(13,11-22)16(23)24/h8,12-13H,2-7,9-11H2,1H3,(H,19,25)(H,23,24)/t12?,13-,18+/m0/s1
InChIKeyJRNOGJIGKXABDM-QLYHWAPBSA-N
XLogP2.03
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122092130) is (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cn1nc(C2CCCOC2)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JRNOGJIGKXABDM-QLYHWAPBSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-21-15(8-14(20-21)12-4-3-7-26-10-12)19-17(25)22-9-13-5-2-6-18(13,11-22)16(23)24/h8,12-13H,2-7,9-11H2,1H3,(H,19,25)(H,23,24)/t12?,13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122092130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).