(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C20H26ClNO2 — CID 11898242

IUPAC(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESCCC(CC)[C@H]1Nc2c(C(=O)O)cc(Cl)cc2[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C20H26ClNO2/c1-3-10(4-2)18-17-12-6-5-11(7-12)16(17)14-8-13(21)9-15(20(23)24)19(14)22-18/h8-12,16-18,22H,3-7H2,1-2H3,(H,23,24)/t11-,12+,16+,17+,18+/m0/s1
InChIKeyCQASREBRZYVQSE-CEIJYURPSA-N
MW347.89 g/mol
LogP5.40
Rot. Bonds4

About (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 11898242) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID11898242
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESCCC(CC)[C@H]1Nc2c(C(=O)O)cc(Cl)cc2[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C20H26ClNO2/c1-3-10(4-2)18-17-12-6-5-11(7-12)16(17)14-8-13(21)9-15(20(23)24)19(14)22-18/h8-12,16-18,22H,3-7H2,1-2H3,(H,23,24)/t11-,12+,16+,17+,18+/m0/s1
InChIKeyCQASREBRZYVQSE-CEIJYURPSA-N
XLogP5.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid with MolForge

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Related Compounds

4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707308
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chloroanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 72546765
4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2882728
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3694233
(3aS,4S,9bR)-4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7013581
4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7373149
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3124356
6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2878129
(3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 6559798
(3aS,4R,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6541820
6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 2945284
(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 6624574

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 11898242) is (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is CCC(CC)[C@H]1Nc2c(C(=O)O)cc(Cl)cc2[C@H]2[C@H]3CC[C@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is CQASREBRZYVQSE-CEIJYURPSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-3-10(4-2)18-17-12-6-5-11(7-12)16(17)14-8-13(21)9-15(20(23)24)19(14)22-18/h8-12,16-18,22H,3-7H2,1-2H3,(H,23,24)/t11-,12+,16+,17+,18+/m0/s1.
What are the key properties of (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 347.89 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11R,12R)-5-chloro-10-pentan-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 11898242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).