[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone

C30H41N5O3 — CID 22442260

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone
SMILESCCCc1cc(C(=O)N2CCCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(CCC)c1CC
InChIInChI=1S/C30H41N5O3/c1-6-10-20-16-22(17-21(11-7-2)23(20)8-3)29(36)34-12-9-13-35(15-14-34)30-32-25-19-27(38-5)26(37-4)18-24(25)28(31)33-30/h16-19H,6-15H2,1-5H3,(H2,31,32,33)
InChIKeyZKWHAGJBJTYQAA-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.05
Rot. Bonds9

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone (PubChem CID 22442260) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone
PubChem CID22442260
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone
SMILESCCCc1cc(C(=O)N2CCCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(CCC)c1CC
InChIInChI=1S/C30H41N5O3/c1-6-10-20-16-22(17-21(11-7-2)23(20)8-3)29(36)34-12-9-13-35(15-14-34)30-32-25-19-27(38-5)26(37-4)18-24(25)28(31)33-30/h16-19H,6-15H2,1-5H3,(H2,31,32,33)
InChIKeyZKWHAGJBJTYQAA-UHFFFAOYSA-N
XLogP5.05
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 13053562
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
CID 21184036
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 21184017
[4-(4-amino-6-cyclobutyloxy-7-methoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 18470634
CID 163462957
CID 163462957
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone (CID 22442260) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone is CCCc1cc(C(=O)N2CCCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(CCC)c1CC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone?
The InChIKey is ZKWHAGJBJTYQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-6-10-20-16-22(17-21(11-7-2)23(20)8-3)29(36)34-12-9-13-35(15-14-34)30-32-25-19-27(38-5)26(37-4)18-24(25)28(31)33-30/h16-19H,6-15H2,1-5H3,(H2,31,32,33).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone has a molecular weight of 519.69 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone is sourced from PubChem (CID 22442260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).