benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate

C30H31ClN4O5 — CID 143608856

IUPACbenzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate
SMILESCOc1ccc2c(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C30H31ClN4O5/c1-37-23-11-12-24-25(16-23)32-19-33-29(24)34-27-22(10-13-26-28(27)40-20-39-26)17-35(15-7-3-6-14-31)30(36)38-18-21-8-4-2-5-9-21/h2,4-5,8-13,16,19H,3,6-7,14-15,17-18,20H2,1H3,(H,32,33,34)
InChIKeyDUDIODKDEWYJCT-UHFFFAOYSA-N
MW563.05 g/mol
LogP6.66
Rot. Bonds12

About benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate

benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate (PubChem CID 143608856) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate
PubChem CID143608856
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Namebenzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate
SMILESCOc1ccc2c(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C30H31ClN4O5/c1-37-23-11-12-24-25(16-23)32-19-33-29(24)34-27-22(10-13-26-28(27)40-20-39-26)17-35(15-7-3-6-14-31)30(36)38-18-21-8-4-2-5-9-21/h2,4-5,8-13,16,19H,3,6-7,14-15,17-18,20H2,1H3,(H,32,33,34)
InChIKeyDUDIODKDEWYJCT-UHFFFAOYSA-N
XLogP6.66
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate (CID 143608856) is benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate is COc1ccc2c(Nc3c(CN(CCCCCCl)C(=O)OCc4ccccc4)ccc4c3OCO4)ncnc2c1.
What is the InChIKey of benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate?
The InChIKey is DUDIODKDEWYJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-37-23-11-12-24-25(16-23)32-19-33-29(24)34-27-22(10-13-26-28(27)40-20-39-26)17-35(15-7-3-6-14-31)30(36)38-18-21-8-4-2-5-9-21/h2,4-5,8-13,16,19H,3,6-7,14-15,17-18,20H2,1H3,(H,32,33,34).
What are the key properties of benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate?
benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate has a molecular weight of 563.05 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-chloropentyl)-N-[[4-[(7-methoxyquinazolin-4-yl)amino]-1,3-benzodioxol-5-yl]methyl]carbamate is sourced from PubChem (CID 143608856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).