(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide

C20H19Cl2N9O2 — CID 156539707

IUPAC(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide
SMILESCO[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c2C1(C)C
InChIInChI=1S/C20H19Cl2N9O2/c1-20(2)14(33-3)10-29(13-9-23-16-7-15(22)28-30(16)17(13)20)19(32)27-11-6-12(21)18(24-8-11)31-25-4-5-26-31/h4-9,14H,10H2,1-3H3,(H,27,32)/t14-/m1/s1
InChIKeyCKRRJNRMIPHHNY-CQSZACIVSA-N
MW488.34 g/mol
LogP3.36
Rot. Bonds3

About (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide

(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide (PubChem CID 156539707) has the molecular formula C20H19Cl2N9O2 and a molecular weight of 488.34 g/mol. Its IUPAC name is (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide
PubChem CID156539707
Molecular FormulaC20H19Cl2N9O2
Molecular Weight488.34 g/mol
Exact Mass487.10
IUPAC Name(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide
SMILESCO[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c2C1(C)C
InChIInChI=1S/C20H19Cl2N9O2/c1-20(2)14(33-3)10-29(13-9-23-16-7-15(22)28-30(16)17(13)20)19(32)27-11-6-12(21)18(24-8-11)31-25-4-5-26-31/h4-9,14H,10H2,1-3H3,(H,27,32)/t14-/m1/s1
InChIKeyCKRRJNRMIPHHNY-CQSZACIVSA-N
XLogP3.36
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide with MolForge

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Related Compounds

(3S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-cyclopropyl-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539290
(3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156563336
(3S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-methoxy-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156563886
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600690
(3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539418
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540249
4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600230
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
CID 171466324
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene
CID 168891289
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
(3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539447

Frequently Asked Questions

What is the IUPAC name of (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide?
The IUPAC name of (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide (CID 156539707) is (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide.
What is the SMILES notation for (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide?
The canonical SMILES for (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide is CO[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c2C1(C)C.
What is the InChIKey of (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide?
The InChIKey is CKRRJNRMIPHHNY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19Cl2N9O2/c1-20(2)14(33-3)10-29(13-9-23-16-7-15(22)28-30(16)17(13)20)19(32)27-11-6-12(21)18(24-8-11)31-25-4-5-26-31/h4-9,14H,10H2,1-3H3,(H,27,32)/t14-/m1/s1.
What are the key properties of (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide?
(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide has a molecular weight of 488.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide is sourced from PubChem (CID 156539707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).