(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19ClN6O3 — CID 120680672

IUPAC(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C17H19ClN6O3/c18-13-4-3-12(24-10-19-21-22-24)6-14(13)20-15(25)8-23-7-11-2-1-5-17(11,9-23)16(26)27/h3-4,6,10-11H,1-2,5,7-9H2,(H,20,25)(H,26,27)/t11-,17+/m0/s1
InChIKeyCYCVEZJNMOJPKB-APPDUMDISA-N
MW390.83 g/mol
LogP1.44
Rot. Bonds5

About (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680672) has the molecular formula C17H19ClN6O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680672
Molecular FormulaC17H19ClN6O3
Molecular Weight390.83 g/mol
Exact Mass390.12
IUPAC Name(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C17H19ClN6O3/c18-13-4-3-12(24-10-19-21-22-24)6-14(13)20-15(25)8-23-7-11-2-1-5-17(11,9-23)16(26)27/h3-4,6,10-11H,1-2,5,7-9H2,(H,20,25)(H,26,27)/t11-,17+/m0/s1
InChIKeyCYCVEZJNMOJPKB-APPDUMDISA-N
XLogP1.44
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930
(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679971
(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681553
N-[2-chloro-5-(tetrazol-1-yl)phenyl]benzamide
CID 45492656
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 50777011
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680672) is (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1cc(-n2cnnn2)ccc1Cl.
What is the InChIKey of (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CYCVEZJNMOJPKB-APPDUMDISA-N. The full InChI is InChI=1S/C17H19ClN6O3/c18-13-4-3-12(24-10-19-21-22-24)6-14(13)20-15(25)8-23-7-11-2-1-5-17(11,9-23)16(26)27/h3-4,6,10-11H,1-2,5,7-9H2,(H,20,25)(H,26,27)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 390.83 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[2-chloro-5-(tetrazol-1-yl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).