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(12R)-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 156563089

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(12R)-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-/m0/s1
InChIKeyCKRRJNRMIPHHNY-AWEZNQCLSA-N
MW488.34 g/mol
LogP3.36
Rot. Bonds3

About (12R)-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

(12R)-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 156563089) has the molecular formula C20H19Cl2N9O2 and a molecular weight of 488.34 g/mol. Its IUPAC name is (12R)-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(12R)-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 CID156563089
Molecular FormulaC20H19Cl2N9O2
Molecular Weight488.34 g/mol
Exact Mass487.10
IUPAC Name(12R)-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-/m0/s1
InChIKeyCKRRJNRMIPHHNY-AWEZNQCLSA-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 (12R)-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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Frequently Asked Questions

What is the IUPAC name of (12R)-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 (12R)-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 156563089) is (12R)-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 (12R)-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 (12R)-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 (12R)-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-AWEZNQCLSA-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-/m0/s1.
What are the key properties of (12R)-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?
(12R)-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 (12R)-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 156563089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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