(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone

C21H30N4O — CID 131689666

IUPAC(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
SMILESCC1CCN(c2ncc3c(n2)CC2CN(C(=O)C4CC(C)C4)CC32)CC1
InChIInChI=1S/C21H30N4O/c1-13-3-5-24(6-4-13)21-22-10-17-18-12-25(11-16(18)9-19(17)23-21)20(26)15-7-14(2)8-15/h10,13-16,18H,3-9,11-12H2,1-2H3
InChIKeyNZOPMDGTDFPLPW-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.86
Rot. Bonds2

About (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone

(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone (PubChem CID 131689666) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone.

Molecular Properties

Compound Name(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
PubChem CID131689666
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
SMILESCC1CCN(c2ncc3c(n2)CC2CN(C(=O)C4CC(C)C4)CC32)CC1
InChIInChI=1S/C21H30N4O/c1-13-3-5-24(6-4-13)21-22-10-17-18-12-25(11-16(18)9-19(17)23-21)20(26)15-7-14(2)8-15/h10,13-16,18H,3-9,11-12H2,1-2H3
InChIKeyNZOPMDGTDFPLPW-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone with MolForge

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Related Compounds

(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131685019
2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
CID 131689661
(3,3-difluorocyclobutyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131684804
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528
2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83290534
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690525
(4-methylpiperidin-1-yl)-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146160
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131681061
4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
CID 83181691
4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83181005
(6R)-2-(4-methylpiperidin-1-yl)-N-[(3S)-3-pyrrolidin-1-ylbutyl]-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95112085

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The IUPAC name of (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone (CID 131689666) is (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone.
What is the SMILES notation for (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The canonical SMILES for (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone is CC1CCN(c2ncc3c(n2)CC2CN(C(=O)C4CC(C)C4)CC32)CC1.
What is the InChIKey of (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The InChIKey is NZOPMDGTDFPLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-13-3-5-24(6-4-13)21-22-10-17-18-12-25(11-16(18)9-19(17)23-21)20(26)15-7-14(2)8-15/h10,13-16,18H,3-9,11-12H2,1-2H3.
What are the key properties of (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone has a molecular weight of 354.50 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone is sourced from PubChem (CID 131689666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).