(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H19Cl2N7O — CID 164600597

IUPAC(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCn1cnc(-c2ncc(NC(=O)[C@H]3CC(C)(C)c4c3cnc3cc(Cl)nn43)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N7O/c1-21(2)6-12(13-8-24-17-5-16(23)28-30(17)19(13)21)20(31)27-11-4-14(22)18(25-7-11)15-9-29(3)10-26-15/h4-5,7-10,12H,6H2,1-3H3,(H,27,31)/t12-/m0/s1
InChIKeyPIQCCUZVQLTZFC-LBPRGKRZSA-N
MW456.34 g/mol
LogP4.24
Rot. Bonds3

About (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600597) has the molecular formula C21H19Cl2N7O and a molecular weight of 456.34 g/mol. Its IUPAC name is (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600597
Molecular FormulaC21H19Cl2N7O
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCn1cnc(-c2ncc(NC(=O)[C@H]3CC(C)(C)c4c3cnc3cc(Cl)nn43)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N7O/c1-21(2)6-12(13-8-24-17-5-16(23)28-30(17)19(13)21)20(31)27-11-4-14(22)18(25-7-11)15-9-29(3)10-26-15/h4-5,7-10,12H,6H2,1-3H3,(H,27,31)/t12-/m0/s1
InChIKeyPIQCCUZVQLTZFC-LBPRGKRZSA-N
XLogP4.24
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Related Compounds

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CID 67501728
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CID 90665984
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CID 156152440

Frequently Asked Questions

What is the IUPAC name of (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-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 164600597) is (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cn1cnc(-c2ncc(NC(=O)[C@H]3CC(C)(C)c4c3cnc3cc(Cl)nn43)cc2Cl)c1.
What is the InChIKey of (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is PIQCCUZVQLTZFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19Cl2N7O/c1-21(2)6-12(13-8-24-17-5-16(23)28-30(17)19(13)21)20(31)27-11-4-14(22)18(25-7-11)15-9-29(3)10-26-15/h4-5,7-10,12H,6H2,1-3H3,(H,27,31)/t12-/m0/s1.
What are the key properties of (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).