tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate

C27H32BrClN4O5S — CID 122505168

IUPACtert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(Br)cc2c1=O
InChIInChI=1S/C27H32BrClN4O5S/c1-5-39(36,37)24-7-6-19(29)10-18(24)14-33-16-30-23-11-17(22(28)12-21(23)25(33)34)13-32-9-8-20(15-32)31-26(35)38-27(2,3)4/h6-7,10-12,16,20H,5,8-9,13-15H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyCUYVCFSFIHMOSM-HXUWFJFHSA-N
MW640.00 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 122505168) has the molecular formula C27H32BrClN4O5S and a molecular weight of 640.00 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
PubChem CID122505168
Molecular FormulaC27H32BrClN4O5S
Molecular Weight640.00 g/mol
Exact Mass638.10
IUPAC Nametert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(Br)cc2c1=O
InChIInChI=1S/C27H32BrClN4O5S/c1-5-39(36,37)24-7-6-19(29)10-18(24)14-33-16-30-23-11-17(22(28)12-21(23)25(33)34)13-32-9-8-20(15-32)31-26(35)38-27(2,3)4/h6-7,10-12,16,20H,5,8-9,13-15H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyCUYVCFSFIHMOSM-HXUWFJFHSA-N
XLogP4.75
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122504995
tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122504982
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 147933040
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 122505082
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 122504874
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042969
2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
CID 118042955
(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
CID 147778428
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate (CID 122505168) is tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(Br)cc2c1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CUYVCFSFIHMOSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32BrClN4O5S/c1-5-39(36,37)24-7-6-19(29)10-18(24)14-33-16-30-23-11-17(22(28)12-21(23)25(33)34)13-32-9-8-20(15-32)31-26(35)38-27(2,3)4/h6-7,10-12,16,20H,5,8-9,13-15H2,1-4H3,(H,31,35)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 640.00 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122505168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).