(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H21N5O3 — CID 122002730

IUPAC(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCc1cccc(-n2cncn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c24-16(25)18-6-2-4-14(18)9-22(10-18)17(26)20-8-13-3-1-5-15(7-13)23-12-19-11-21-23/h1,3,5,7,11-12,14H,2,4,6,8-10H2,(H,20,26)(H,24,25)/t14-,18+/m0/s1
InChIKeyXTAAMHNGSNRBQW-KBXCAEBGSA-N
MW355.40 g/mol
LogP1.66
Rot. Bonds4

About (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122002730) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122002730
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCc1cccc(-n2cncn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c24-16(25)18-6-2-4-14(18)9-22(10-18)17(26)20-8-13-3-1-5-15(7-13)23-12-19-11-21-23/h1,3,5,7,11-12,14H,2,4,6,8-10H2,(H,20,26)(H,24,25)/t14-,18+/m0/s1
InChIKeyXTAAMHNGSNRBQW-KBXCAEBGSA-N
XLogP1.66
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
(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-prop-2-ynoxyphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016548
(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001321
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122002730) is (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NCc1cccc(-n2cncn2)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XTAAMHNGSNRBQW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-16(25)18-6-2-4-14(18)9-22(10-18)17(26)20-8-13-3-1-5-15(7-13)23-12-19-11-21-23/h1,3,5,7,11-12,14H,2,4,6,8-10H2,(H,20,26)(H,24,25)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).