[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate

C32H33ClN4O7 — CID 59176067

IUPAC[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)c2cc1OC(C)=O
InChIInChI=1S/C32H33ClN4O7/c1-21(38)44-28-15-24-25(16-27(28)40-2)34-19-35-31(24)36-29-23(11-12-26-30(29)43-20-42-26)17-37(14-8-4-7-13-33)32(39)41-18-22-9-5-3-6-10-22/h3,5-6,9-12,15-16,19H,4,7-8,13-14,17-18,20H2,1-2H3,(H,34,35,36)
InChIKeyNQRCOXIRYJQDEL-UHFFFAOYSA-N
MW621.09 g/mol
LogP6.58
Rot. Bonds13

About [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate

[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate (PubChem CID 59176067) has the molecular formula C32H33ClN4O7 and a molecular weight of 621.09 g/mol. Its IUPAC name is [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate
PubChem CID59176067
Molecular FormulaC32H33ClN4O7
Molecular Weight621.09 g/mol
Exact Mass620.20
IUPAC Name[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)c2cc1OC(C)=O
InChIInChI=1S/C32H33ClN4O7/c1-21(38)44-28-15-24-25(16-27(28)40-2)34-19-35-31(24)36-29-23(11-12-26-30(29)43-20-42-26)17-37(14-8-4-7-13-33)32(39)41-18-22-9-5-3-6-10-22/h3,5-6,9-12,15-16,19H,4,7-8,13-14,17-18,20H2,1-2H3,(H,34,35,36)
InChIKeyNQRCOXIRYJQDEL-UHFFFAOYSA-N
XLogP6.58
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate
CID 143608856
[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312
1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11489610
N-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]-[1,3]dioxolo[4,5-b]pyridin-7-amine
CID 68544982
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
CID 141424493
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
CID 175098051
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
CID 155004316
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
CID 68983330
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate?
The IUPAC name of [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate (CID 59176067) is [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate.
What is the SMILES notation for [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate?
The canonical SMILES for [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate is COc1cc2ncnc(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)c2cc1OC(C)=O.
What is the InChIKey of [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate?
The InChIKey is NQRCOXIRYJQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O7/c1-21(38)44-28-15-24-25(16-27(28)40-2)34-19-35-31(24)36-29-23(11-12-26-30(29)43-20-42-26)17-37(14-8-4-7-13-33)32(39)41-18-22-9-5-3-6-10-22/h3,5-6,9-12,15-16,19H,4,7-8,13-14,17-18,20H2,1-2H3,(H,34,35,36).
What are the key properties of [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate?
[4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate has a molecular weight of 621.09 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[5-chloropentyl(phenylmethoxycarbonyl)amino]methyl]-1,3-benzodioxol-4-yl]amino]-7-methoxyquinazolin-6-yl] acetate is sourced from PubChem (CID 59176067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).