(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H30N6O — CID 158229199

IUPAC(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(N4CCCC(C)C4)ccc3N3CC[C@H]2C3)cc(C)n1
InChIInChI=1S/C23H30N6O/c1-15-5-4-9-28(13-15)21-7-6-20-22(26-21)29(19-8-10-27(20)14-19)23(30)25-18-11-16(2)24-17(3)12-18/h6-7,11-12,15,19H,4-5,8-10,13-14H2,1-3H3,(H,24,25,30)/t15?,19-/m0/s1
InChIKeyGEECCGUBXGLHNK-FUBQLUNQSA-N
MW406.53 g/mol
LogP3.96
Rot. Bonds2

About (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158229199) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID158229199
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(N4CCCC(C)C4)ccc3N3CC[C@H]2C3)cc(C)n1
InChIInChI=1S/C23H30N6O/c1-15-5-4-9-28(13-15)21-7-6-20-22(26-21)29(19-8-10-27(20)14-19)23(30)25-18-11-16(2)24-17(3)12-18/h6-7,11-12,15,19H,4-5,8-10,13-14H2,1-3H3,(H,24,25,30)/t15?,19-/m0/s1
InChIKeyGEECCGUBXGLHNK-FUBQLUNQSA-N
XLogP3.96
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 153196751
(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969139
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974373
(9R)-N-pyrimidin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437407
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124588
N-(2-methylindazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 140675914
(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyridin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433459
N-[3-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112926107
(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107281
(9S)-5-(6-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969300

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158229199) is (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(NC(=O)N2c3nc(N4CCCC(C)C4)ccc3N3CC[C@H]2C3)cc(C)n1.
What is the InChIKey of (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GEECCGUBXGLHNK-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H30N6O/c1-15-5-4-9-28(13-15)21-7-6-20-22(26-21)29(19-8-10-27(20)14-19)23(30)25-18-11-16(2)24-17(3)12-18/h6-7,11-12,15,19H,4-5,8-10,13-14H2,1-3H3,(H,24,25,30)/t15?,19-/m0/s1.
What are the key properties of (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158229199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).