methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate

C23H32N4O4S — CID 45199669

IUPACmethyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)CC1
InChIInChI=1S/C23H32N4O4S/c1-16-20-7-6-19(32(3,29)30)15-21(20)25-23(24-16)27-11-4-5-18(10-14-27)26-12-8-17(9-13-26)22(28)31-2/h6-7,15,17-18H,4-5,8-14H2,1-3H3
InChIKeyMBMYKAKMEHBYEL-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.59
Rot. Bonds4

About methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate

methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate (PubChem CID 45199669) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate
PubChem CID45199669
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Namemethyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)CC1
InChIInChI=1S/C23H32N4O4S/c1-16-20-7-6-19(32(3,29)30)15-21(20)25-23(24-16)27-11-4-5-18(10-14-27)26-12-8-17(9-13-26)22(28)31-2/h6-7,15,17-18H,4-5,8-14H2,1-3H3
InChIKeyMBMYKAKMEHBYEL-UHFFFAOYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
[(2S)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-yl]methanone
CID 26279760
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42169453
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
CID 124811638
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
CID 45171650
N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42438176
4-methyl-2-(4-piperidin-1-ylazepan-1-yl)quinazoline
CID 142905223

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate (CID 45199669) is methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)CC1.
What is the InChIKey of methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate?
The InChIKey is MBMYKAKMEHBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-16-20-7-6-19(32(3,29)30)15-21(20)25-23(24-16)27-11-4-5-18(10-14-27)26-12-8-17(9-13-26)22(28)31-2/h6-7,15,17-18H,4-5,8-14H2,1-3H3.
What are the key properties of methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate?
methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 45199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).