(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

C21H30N4O — CID 131690528

IUPAC(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC1CCC(C(=O)N2CC3Cc4cnc(N5CCCC5)nc4C3C2)CC1
InChIInChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-17-10-16-11-22-21(24-8-2-3-9-24)23-19(16)18(17)13-25/h11,14-15,17-18H,2-10,12-13H2,1H3
InChIKeyVKTZHKNJRBMKMW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.00
Rot. Bonds2

About (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (PubChem CID 131690528) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
PubChem CID131690528
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC1CCC(C(=O)N2CC3Cc4cnc(N5CCCC5)nc4C3C2)CC1
InChIInChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-17-10-16-11-22-21(24-8-2-3-9-24)23-19(16)18(17)13-25/h11,14-15,17-18H,2-10,12-13H2,1H3
InChIKeyVKTZHKNJRBMKMW-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-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
(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
(5-cyclopropyl-1,2-oxazol-3-yl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690643
(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
(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
2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
CID 124794721
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
(4-methylpiperidin-1-yl)-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146160
(3aR,6aR)-2-methyl-5-(4-methylcyclohexanecarbonyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one
CID 131691906
2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83290534
3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The IUPAC name of (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) is (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.
What is the SMILES notation for (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The canonical SMILES for (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is CC1CCC(C(=O)N2CC3Cc4cnc(N5CCCC5)nc4C3C2)CC1.
What is the InChIKey of (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The InChIKey is VKTZHKNJRBMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-17-10-16-11-22-21(24-8-2-3-9-24)23-19(16)18(17)13-25/h11,14-15,17-18H,2-10,12-13H2,1H3.
What are the key properties of (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-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 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is sourced from PubChem (CID 131690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).