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

C31H36N8 — CID 44609130

IUPAC3-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
SMILESNc1nc(Nc2ccc3c(c2)CC[C@H](NC2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C31H36N8/c32-30-35-31(34-26-17-13-20-12-15-25(16-14-22(20)18-26)33-24-9-2-3-10-24)38-39(30)28-19-23-8-5-7-21-6-1-4-11-27(21)29(23)37-36-28/h1,4,6,11,13,17-19,24-25,33H,2-3,5,7-10,12,14-16H2,(H3,32,34,35,38)/t25-/m1/s1
InChIKeyLVCPKOMFJZAWIW-RUZDIDTESA-N
MW520.69 g/mol
LogP5.32
Rot. Bonds5

About 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

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 (PubChem CID 44609130) has the molecular formula C31H36N8 and a molecular weight of 520.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID44609130
Molecular FormulaC31H36N8
Molecular Weight520.69 g/mol
Exact Mass520.31
IUPAC Name3-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
SMILESNc1nc(Nc2ccc3c(c2)CC[C@H](NC2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C31H36N8/c32-30-35-31(34-26-17-13-20-12-15-25(16-14-22(20)18-26)33-24-9-2-3-10-24)38-39(30)28-19-23-8-5-7-21-6-1-4-11-27(21)29(23)37-36-28/h1,4,6,11,13,17-19,24-25,33H,2-3,5,7-10,12,14-16H2,(H3,32,34,35,38)/t25-/m1/s1
InChIKeyLVCPKOMFJZAWIW-RUZDIDTESA-N
XLogP5.32
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(Nc2ccc3c(c2)CC[C@H](NC2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 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?
The InChIKey is LVCPKOMFJZAWIW-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36N8/c32-30-35-31(34-26-17-13-20-12-15-25(16-14-22(20)18-26)33-24-9-2-3-10-24)38-39(30)28-19-23-8-5-7-21-6-1-4-11-27(21)29(23)37-36-28/h1,4,6,11,13,17-19,24-25,33H,2-3,5,7-10,12,14-16H2,(H3,32,34,35,38)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).