3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C21H27N7O — CID 126894808

IUPAC3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ncnc2ccc(N3CCN(Cc4nnc5n4CCCCC5)CC3)cc12
InChIInChI=1S/C21H27N7O/c1-29-21-17-13-16(6-7-18(17)22-15-23-21)27-11-9-26(10-12-27)14-20-25-24-19-5-3-2-4-8-28(19)20/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyDYOWAFCHSLPSMH-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.28
Rot. Bonds4

About 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 126894808) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID126894808
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ncnc2ccc(N3CCN(Cc4nnc5n4CCCCC5)CC3)cc12
InChIInChI=1S/C21H27N7O/c1-29-21-17-13-16(6-7-18(17)22-15-23-21)27-11-9-26(10-12-27)14-20-25-24-19-5-3-2-4-8-28(19)20/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyDYOWAFCHSLPSMH-UHFFFAOYSA-N
XLogP2.28
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 126894959
4-methoxy-6-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126894689
2-cyclopropyl-5-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 126894790
6-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894751
4-methoxy-6-[4-[2-(1-methylpiperidin-2-yl)ethyl]piperazin-1-yl]quinazoline
CID 126894851
4-methoxy-6-[4-[(2-methyltriazol-4-yl)methyl]piperazin-1-yl]quinazoline
CID 126894740
4-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 126894690
3-propan-2-yl-7-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897472
6-[4-(1,4-dioxepan-6-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894882
5-cyclopropyl-4-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 126894838
6-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894883
4-(cyclopropylmethoxy)-6-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinazoline
CID 126896308

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 126894808) is 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is COc1ncnc2ccc(N3CCN(Cc4nnc5n4CCCCC5)CC3)cc12.
What is the InChIKey of 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is DYOWAFCHSLPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-29-21-17-13-16(6-7-18(17)22-15-23-21)27-11-9-26(10-12-27)14-20-25-24-19-5-3-2-4-8-28(19)20/h6-7,13,15H,2-5,8-12,14H2,1H3.
What are the key properties of 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 393.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 126894808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).