2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline

C28H36N4O3 — CID 71737955

IUPAC2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(N3CCCCCC3)nc(OC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C28H36N4O3/c1-33-25-18-23-24(19-26(25)34-2)29-28(32-14-8-3-4-9-15-32)30-27(23)35-22-12-16-31(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,3-4,8-9,12-17,20H2,1-2H3
InChIKeySGCJXKKBLXOMOV-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.07
Rot. Bonds7

About 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline

2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline (PubChem CID 71737955) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline
PubChem CID71737955
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(N3CCCCCC3)nc(OC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C28H36N4O3/c1-33-25-18-23-24(19-26(25)34-2)29-28(32-14-8-3-4-9-15-32)30-27(23)35-22-12-16-31(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,3-4,8-9,12-17,20H2,1-2H3
InChIKeySGCJXKKBLXOMOV-UHFFFAOYSA-N
XLogP5.07
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
CID 44561029
N-(1-benzylpiperidin-3-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine
CID 71738605
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol
CID 137028680
cyclohexanamine;N-cyclohexyl-6-methoxy-7-phenylmethoxy-2-pyrrolidin-1-ylquinazolin-4-amine;2,4-dichloro-6-methoxy-7-phenylmethoxyquinazoline
CID 158200899
8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 155564436
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
4-(4,6,7-trimethoxyquinazolin-2-yl)morpholine
CID 22082862
N-(1-benzylpiperidin-4-yl)-7-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 155533577
1-benzyl-4-[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 13194422
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline?
The IUPAC name of 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline (CID 71737955) is 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline.
What is the SMILES notation for 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline?
The canonical SMILES for 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline is COc1cc2nc(N3CCCCCC3)nc(OC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline?
The InChIKey is SGCJXKKBLXOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-33-25-18-23-24(19-26(25)34-2)29-28(32-14-8-3-4-9-15-32)30-27(23)35-22-12-16-31(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,3-4,8-9,12-17,20H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline?
2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline has a molecular weight of 476.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline is sourced from PubChem (CID 71737955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).