N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

C29H30N4O3 — CID 31141116

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-20-31-26-8-4-3-7-25(26)29(35)33(20)23-13-9-22(10-14-23)28(34)30-19-27(32-17-5-6-18-32)21-11-15-24(36-2)16-12-21/h3-4,7-16,27H,5-6,17-19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyXTSMAHWXWUBXJC-HHHXNRCGSA-N
MW482.58 g/mol
LogP4.27
Rot. Bonds7

About N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (PubChem CID 31141116) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
PubChem CID31141116
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-20-31-26-8-4-3-7-25(26)29(35)33(20)23-13-9-22(10-14-23)28(34)30-19-27(32-17-5-6-18-32)21-11-15-24(36-2)16-12-21/h3-4,7-16,27H,5-6,17-19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyXTSMAHWXWUBXJC-HHHXNRCGSA-N
XLogP4.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
N-[3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 40898083
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 24544258
N-[[4-(methoxymethyl)phenyl]methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46415784
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (CID 31141116) is N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is COc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The InChIKey is XTSMAHWXWUBXJC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20-31-26-8-4-3-7-25(26)29(35)33(20)23-13-9-22(10-14-23)28(34)30-19-27(32-17-5-6-18-32)21-11-15-24(36-2)16-12-21/h3-4,7-16,27H,5-6,17-19H2,1-2H3,(H,30,34)/t27-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide has a molecular weight of 482.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is sourced from PubChem (CID 31141116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).