methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid

C30H44N6O7S — CID 158781119

IUPACmethane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
SMILESC.COc1cc2c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.O=S(=O)(O)O
InChIInChI=1S/C29H38N6O3.CH4.H2O4S/c1-22-7-9-23(10-8-22)32-29(36)35-16-14-34(15-17-35)28-24-19-26(37-2)27(20-25(24)30-21-31-28)38-18-6-13-33-11-4-3-5-12-33;;1-5(2,3)4/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,32,36);1H4;(H2,1,2,3,4)
InChIKeyWXHPFPMFKSMAJB-UHFFFAOYSA-N
MW632.78 g/mol
LogP4.54
Rot. Bonds8

About methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid

methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid (PubChem CID 158781119) has the molecular formula C30H44N6O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid.

Molecular Properties

Compound Namemethane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
PubChem CID158781119
Molecular FormulaC30H44N6O7S
Molecular Weight632.78 g/mol
Exact Mass632.30
IUPAC Namemethane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
SMILESC.COc1cc2c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.O=S(=O)(O)O
InChIInChI=1S/C29H38N6O3.CH4.H2O4S/c1-22-7-9-23(10-8-22)32-29(36)35-16-14-34(15-17-35)28-24-19-26(37-2)27(20-25(24)30-21-31-28)38-18-6-13-33-11-4-3-5-12-33;;1-5(2,3)4/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,32,36);1H4;(H2,1,2,3,4)
InChIKeyWXHPFPMFKSMAJB-UHFFFAOYSA-N
XLogP4.54
TPSA157.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 71584894
4-[6-(2-methoxyethoxy)-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10210632
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 163790632
4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
CID 10907383
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10918068

Frequently Asked Questions

What is the IUPAC name of methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid?
The IUPAC name of methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid (CID 158781119) is methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid.
What is the SMILES notation for methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid?
The canonical SMILES for methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid is C.COc1cc2c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.O=S(=O)(O)O.
What is the InChIKey of methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid?
The InChIKey is WXHPFPMFKSMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3.CH4.H2O4S/c1-22-7-9-23(10-8-22)32-29(36)35-16-14-34(15-17-35)28-24-19-26(37-2)27(20-25(24)30-21-31-28)38-18-6-13-33-11-4-3-5-12-33;;1-5(2,3)4/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,32,36);1H4;(H2,1,2,3,4).
What are the key properties of methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid?
methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid has a molecular weight of 632.78 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid is sourced from PubChem (CID 158781119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).