10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

C19H18ClNO2 — CID 3113729

IUPAC10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESO=C(O)C1C2CC=CC2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIInChI=1S/C19H18ClNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
InChIKeyXIFMNZHDPSPECA-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.95
Rot. Bonds1

About 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (PubChem CID 3113729) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.

Molecular Properties

Compound Name10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
PubChem CID3113729
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESO=C(O)C1C2CC=CC2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIInChI=1S/C19H18ClNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
InChIKeyXIFMNZHDPSPECA-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-Dimethyl-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
CID 4533882
7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3757934
2-Methyl-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
CID 2869257
8-Chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 609426
6,8-Dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2865731
8-chloro-6-(phenylcarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2878129
8-Chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 22745081
6-Chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 22745082
10-Methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-2-carboxylic acid
CID 168142764
8-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3376294
8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 4715263
6-Chloro-8-fluoro-3-methyl-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 9945570

Frequently Asked Questions

What is the IUPAC name of 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The IUPAC name of 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (CID 3113729) is 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.
What is the SMILES notation for 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The canonical SMILES for 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is O=C(O)C1C2CC=CC2c2cc(Cl)cc3c2N1CC1CC=CC31.
What is the InChIKey of 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The InChIKey is XIFMNZHDPSPECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23).
What are the key properties of 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is sourced from PubChem (CID 3113729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).