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

C21H30N4O — CID 131685019

IUPAC(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC1CCC(C(=O)N2CC3Cc4nc(N5CCCC5)ncc4C3C2)CC1
InChIInChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-16-10-19-17(18(16)13-25)11-22-21(23-19)24-8-2-3-9-24/h11,14-16,18H,2-10,12-13H2,1H3
InChIKeyOYQNICVWKRFNSW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.00
Rot. Bonds2

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

(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (PubChem CID 131685019) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
PubChem CID131685019
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC1CCC(C(=O)N2CC3Cc4nc(N5CCCC5)ncc4C3C2)CC1
InChIInChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-16-10-19-17(18(16)13-25)11-22-21(23-19)24-8-2-3-9-24/h11,14-16,18H,2-10,12-13H2,1H3
InChIKeyOYQNICVWKRFNSW-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)-(10-pyrrolidin-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

(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
(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-(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)-(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
(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
(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
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
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
2-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 67542092

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The IUPAC name of (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) is (4-methylcyclohexyl)-(10-pyrrolidin-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 (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The canonical SMILES for (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is CC1CCC(C(=O)N2CC3Cc4nc(N5CCCC5)ncc4C3C2)CC1.
What is the InChIKey of (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The InChIKey is OYQNICVWKRFNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14-4-6-15(7-5-14)20(26)25-12-16-10-19-17(18(16)13-25)11-22-21(23-19)24-8-2-3-9-24/h11,14-16,18H,2-10,12-13H2,1H3.
What are the key properties of (4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
(4-methylcyclohexyl)-(10-pyrrolidin-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 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)-(10-pyrrolidin-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 131685019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).