3-[[5-amino-2-(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-ol

C26H27N7O — CID 66694946

IUPAC3-[[5-amino-2-(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-ol
SMILESNc1nc(Nc2ccc3c(c2)CCC(O)CC3)n(-c2cc3c(nn2)-c2ccccc2CCC3)n1
InChIInChI=1S/C26H27N7O/c27-25-29-26(28-20-11-8-16-9-12-21(34)13-10-18(16)14-20)33(32-25)23-15-19-6-3-5-17-4-1-2-7-22(17)24(19)31-30-23/h1-2,4,7-8,11,14-15,21,34H,3,5-6,9-10,12-13H2,(H3,27,28,29,32)
InChIKeyCVBCVSICHCMJKY-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.78
Rot. Bonds3

About 3-[[5-amino-2-(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-ol

3-[[5-amino-2-(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-ol (PubChem CID 66694946) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[[5-amino-2-(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-ol.

Molecular Properties

Compound Name3-[[5-amino-2-(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-ol
PubChem CID66694946
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name3-[[5-amino-2-(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-ol
SMILESNc1nc(Nc2ccc3c(c2)CCC(O)CC3)n(-c2cc3c(nn2)-c2ccccc2CCC3)n1
InChIInChI=1S/C26H27N7O/c27-25-29-26(28-20-11-8-16-9-12-21(34)13-10-18(16)14-20)33(32-25)23-15-19-6-3-5-17-4-1-2-7-22(17)24(19)31-30-23/h1-2,4,7-8,11,14-15,21,34H,3,5-6,9-10,12-13H2,(H3,27,28,29,32)
InChIKeyCVBCVSICHCMJKY-UHFFFAOYSA-N
XLogP3.78
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-2-(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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-(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-ol?
The IUPAC name of 3-[[5-amino-2-(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-ol (CID 66694946) is 3-[[5-amino-2-(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-ol.
What is the SMILES notation for 3-[[5-amino-2-(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-ol?
The canonical SMILES for 3-[[5-amino-2-(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-ol is Nc1nc(Nc2ccc3c(c2)CCC(O)CC3)n(-c2cc3c(nn2)-c2ccccc2CCC3)n1.
What is the InChIKey of 3-[[5-amino-2-(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-ol?
The InChIKey is CVBCVSICHCMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c27-25-29-26(28-20-11-8-16-9-12-21(34)13-10-18(16)14-20)33(32-25)23-15-19-6-3-5-17-4-1-2-7-22(17)24(19)31-30-23/h1-2,4,7-8,11,14-15,21,34H,3,5-6,9-10,12-13H2,(H3,27,28,29,32).
What are the key properties of 3-[[5-amino-2-(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-ol?
3-[[5-amino-2-(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-ol has a molecular weight of 453.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-(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-ol is sourced from PubChem (CID 66694946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).