(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid

C24H20ClN5O3 — CID 68891788

IUPAC(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid
SMILESCN1C2C[C@H](C(=O)O)C1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12
InChIInChI=1S/C24H20ClN5O3/c1-29-17-8-14-11-27-23-20(13-2-3-16(25)19(31)9-13)21(12-4-6-26-7-5-12)28-30(23)22(14)18(29)10-15(17)24(32)33/h2-7,9,11,15,17-18,31H,8,10H2,1H3,(H,32,33)/t15-,17?,18?/m0/s1
InChIKeyULCXCOLKELNTOE-ZLPCBKJTSA-N
MW461.91 g/mol
LogP3.82
Rot. Bonds3

About (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid

(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid (PubChem CID 68891788) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid.

Molecular Properties

Compound Name(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid
PubChem CID68891788
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid
SMILESCN1C2C[C@H](C(=O)O)C1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12
InChIInChI=1S/C24H20ClN5O3/c1-29-17-8-14-11-27-23-20(13-2-3-16(25)19(31)9-13)21(12-4-6-26-7-5-12)28-30(23)22(14)18(29)10-15(17)24(32)33/h2-7,9,11,15,17-18,31H,8,10H2,1H3,(H,32,33)/t15-,17?,18?/m0/s1
InChIKeyULCXCOLKELNTOE-ZLPCBKJTSA-N
XLogP3.82
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid?
The IUPAC name of (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid (CID 68891788) is (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid.
What is the SMILES notation for (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid?
The canonical SMILES for (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid is CN1C2C[C@H](C(=O)O)C1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12.
What is the InChIKey of (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid?
The InChIKey is ULCXCOLKELNTOE-ZLPCBKJTSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-29-17-8-14-11-27-23-20(13-2-3-16(25)19(31)9-13)21(12-4-6-26-7-5-12)28-30(23)22(14)18(29)10-15(17)24(32)33/h2-7,9,11,15,17-18,31H,8,10H2,1H3,(H,32,33)/t15-,17?,18?/m0/s1.
What are the key properties of (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid?
(13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid has a molecular weight of 461.91 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-6-(4-chloro-3-hydroxyphenyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraene-13-carboxylic acid is sourced from PubChem (CID 68891788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).