N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine

C22H33N5 — CID 123556141

IUPACN-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CC1C=CCC(CN2C(C)=CC3C2C=Cc2nnc(C)n23)C1
InChIInChI=1S/C22H33N5/c1-5-11-25(4)14-18-7-6-8-19(13-18)15-26-16(2)12-21-20(26)9-10-22-24-23-17(3)27(21)22/h6-7,9-10,12,18-21H,5,8,11,13-15H2,1-4H3
InChIKeyRLDXSXOSXBSVHJ-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.67
Rot. Bonds6

About N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine

N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine (PubChem CID 123556141) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine
PubChem CID123556141
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC NameN-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CC1C=CCC(CN2C(C)=CC3C2C=Cc2nnc(C)n23)C1
InChIInChI=1S/C22H33N5/c1-5-11-25(4)14-18-7-6-8-19(13-18)15-26-16(2)12-21-20(26)9-10-22-24-23-17(3)27(21)22/h6-7,9-10,12,18-21H,5,8,11,13-15H2,1-4H3
InChIKeyRLDXSXOSXBSVHJ-UHFFFAOYSA-N
XLogP3.67
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 123524999
1-methyl-4-[1-[5-methyl-2-[(Z)-1-(5-methylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-1,2,4-triazol-3-yl]ethenyl]piperazine
CID 144250631
6-(3-pentan-2-yl-5-propan-2-yl-1,2,4-triazol-4-yl)-2,3,4,4a,5,6-hexahydro-1H-cyclopenta[b]pyridine
CID 163933016
(3-cyclohexen-1-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 70781971
(2R,6R)-4-[[(1R)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565922
(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565923
1-[(1R)-cyclohex-3-en-1-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 96407276
1-[(1S)-cyclohex-3-en-1-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 96407277
(2R,6R)-4-(cyclohex-3-en-1-ylmethyl)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 110226525
7-cyclohex-2-en-1-yl-3-cyclopentyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 128395268

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine?
The IUPAC name of N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine (CID 123556141) is N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine is CCCN(C)CC1C=CCC(CN2C(C)=CC3C2C=Cc2nnc(C)n23)C1.
What is the InChIKey of N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine?
The InChIKey is RLDXSXOSXBSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-5-11-25(4)14-18-7-6-8-19(13-18)15-26-16(2)12-21-20(26)9-10-22-24-23-17(3)27(21)22/h6-7,9-10,12,18-21H,5,8,11,13-15H2,1-4H3.
What are the key properties of N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine?
N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 367.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 123556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).