1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C26H34N8O — CID 24986250

IUPAC1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncc2c(n1)C1CCCCC1CC2
InChIInChI=1S/C26H34N8O/c27-24-31-25(29-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(24)26-28-17-19-8-7-18-5-1-2-6-22(18)23(19)30-26/h9-12,17-18,22H,1-8,13-16H2,(H3,27,29,31,32)
InChIKeyIWPNHDYLNYNEFH-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.08
Rot. Bonds7

About 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986250) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986250
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncc2c(n1)C1CCCCC1CC2
InChIInChI=1S/C26H34N8O/c27-24-31-25(29-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(24)26-28-17-19-8-7-18-5-1-2-6-22(18)23(19)30-26/h9-12,17-18,22H,1-8,13-16H2,(H3,27,29,31,32)
InChIKeyIWPNHDYLNYNEFH-UHFFFAOYSA-N
XLogP4.08
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24987671
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
CID 24986254
1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986245
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine;ethane
CID 143719454
3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 175793445
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
CID 25106487
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986250) is 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncc2c(n1)C1CCCCC1CC2.
What is the InChIKey of 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is IWPNHDYLNYNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c27-24-31-25(29-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(24)26-28-17-19-8-7-18-5-1-2-6-22(18)23(19)30-26/h9-12,17-18,22H,1-8,13-16H2,(H3,27,29,31,32).
What are the key properties of 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 474.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).