3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

C29H32N8 — CID 67104046

IUPAC3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C29H32N8/c30-28-32-29(31-23-13-12-19-14-15-36(18-22(19)16-23)24-9-2-3-10-24)35-37(28)26-17-21-8-5-7-20-6-1-4-11-25(20)27(21)34-33-26/h1,4,6,11-13,16-17,24H,2-3,5,7-10,14-15,18H2,(H3,30,31,32,35)
InChIKeyCRPQHUZTWKECLW-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.84
Rot. Bonds4

About 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 67104046) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
PubChem CID67104046
Molecular FormulaC29H32N8
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC Name3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C29H32N8/c30-28-32-29(31-23-13-12-19-14-15-36(18-22(19)16-23)24-9-2-3-10-24)35-37(28)26-17-21-8-5-7-20-6-1-4-11-25(20)27(21)34-33-26/h1,4,6,11-13,16-17,24H,2-3,5,7-10,14-15,18H2,(H3,30,31,32,35)
InChIKeyCRPQHUZTWKECLW-UHFFFAOYSA-N
XLogP4.84
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67202616
3-N-[(7R)-7-(cyclopentylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 44609130
3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 25126768
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(2S)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 67103828
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 167274819
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-(pentan-3-ylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 46844043
3-N-[4-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl)-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 25128067
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 44609708
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25127405
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 167274324
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
tert-butyl N-[(7S)-3-[[5-amino-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 46843637

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (CID 67104046) is 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CN(C2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is CRPQHUZTWKECLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c30-28-32-29(31-23-13-12-19-14-15-36(18-22(19)16-23)24-9-2-3-10-24)35-37(28)26-17-21-8-5-7-20-6-1-4-11-25(20)27(21)34-33-26/h1,4,6,11-13,16-17,24H,2-3,5,7-10,14-15,18H2,(H3,30,31,32,35).
What are the key properties of 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 492.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).