[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate

C30H40N2O6S — CID 167258705

IUPAC[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate
SMILESCCCc1cc(CCC)c(S(=O)(=O)Oc2nc(C)nc3cc(OC)c(OCC4CCCO4)cc23)c(CCC)c1
InChIInChI=1S/C30H40N2O6S/c1-6-10-21-15-22(11-7-2)29(23(16-21)12-8-3)39(33,34)38-30-25-17-28(37-19-24-13-9-14-36-24)27(35-5)18-26(25)31-20(4)32-30/h15-18,24H,6-14,19H2,1-5H3
InChIKeyNUHYBDMQCAKSTP-UHFFFAOYSA-N
MW556.73 g/mol
LogP6.13
Rot. Bonds13

About [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate

[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate (PubChem CID 167258705) has the molecular formula C30H40N2O6S and a molecular weight of 556.73 g/mol. Its IUPAC name is [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate.

Molecular Properties

Compound Name[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate
PubChem CID167258705
Molecular FormulaC30H40N2O6S
Molecular Weight556.73 g/mol
Exact Mass556.26
IUPAC Name[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate
SMILESCCCc1cc(CCC)c(S(=O)(=O)Oc2nc(C)nc3cc(OC)c(OCC4CCCO4)cc23)c(CCC)c1
InChIInChI=1S/C30H40N2O6S/c1-6-10-21-15-22(11-7-2)29(23(16-21)12-8-3)39(33,34)38-30-25-17-28(37-19-24-13-9-14-36-24)27(35-5)18-26(25)31-20(4)32-30/h15-18,24H,6-14,19H2,1-5H3
InChIKeyNUHYBDMQCAKSTP-UHFFFAOYSA-N
XLogP6.13
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate with MolForge

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Related Compounds

7-methoxy-2-methyl-6-[[(2R)-oxolan-2-yl]methoxy]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]quinazolin-4-amine
CID 170146464
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107
2-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60904754
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
4-fluoro-3-[[6-methoxy-7-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 55708234
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
6-(oxolan-2-ylmethoxy)-2-propylpyrimidin-4-amine
CID 80950568
6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine
CID 170146928
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219161
5-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 169416582

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate?
The IUPAC name of [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate (CID 167258705) is [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate.
What is the SMILES notation for [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate?
The canonical SMILES for [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate is CCCc1cc(CCC)c(S(=O)(=O)Oc2nc(C)nc3cc(OC)c(OCC4CCCO4)cc23)c(CCC)c1.
What is the InChIKey of [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate?
The InChIKey is NUHYBDMQCAKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6S/c1-6-10-21-15-22(11-7-2)29(23(16-21)12-8-3)39(33,34)38-30-25-17-28(37-19-24-13-9-14-36-24)27(35-5)18-26(25)31-20(4)32-30/h15-18,24H,6-14,19H2,1-5H3.
What are the key properties of [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate?
[7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate has a molecular weight of 556.73 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-methyl-6-(oxolan-2-ylmethoxy)quinazolin-4-yl] 2,4,6-tripropylbenzenesulfonate is sourced from PubChem (CID 167258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).