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

C18H22N6O3 — CID 122085178

IUPAC(3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1nnnc1-c1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C18H22N6O3/c1-2-24-15(20-21-22-24)12-5-3-7-14(9-12)19-17(27)23-10-13-6-4-8-18(13,11-23)16(25)26/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,19,27)(H,25,26)/t13-,18+/m0/s1
InChIKeyFTAROFFIJRWFTR-SCLBCKFNSA-N
MW370.41 g/mol
LogP2.08
Rot. Bonds4

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

(3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122085178) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122085178
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name(3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1nnnc1-c1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C18H22N6O3/c1-2-24-15(20-21-22-24)12-5-3-7-14(9-12)19-17(27)23-10-13-6-4-8-18(13,11-23)16(25)26/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,19,27)(H,25,26)/t13-,18+/m0/s1
InChIKeyFTAROFFIJRWFTR-SCLBCKFNSA-N
XLogP2.08
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(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-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
1-amino-N-[3-(1-ethyltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 119330027
2-(cyclopropylmethylamino)-N-[3-(1-ethyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119795053
(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075651
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445
(3aS,6aR)-2-[[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076565
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122085178) is (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCn1nnnc1-c1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FTAROFFIJRWFTR-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-24-15(20-21-22-24)12-5-3-7-14(9-12)19-17(27)23-10-13-6-4-8-18(13,11-23)16(25)26/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,19,27)(H,25,26)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(1-ethyltetrazol-5-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).