tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate

C25H34N4O6S — CID 169187469

IUPACtert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)n3CC2CC2)CC1
InChIInChI=1S/C25H34N4O6S/c1-24(2,3)35-23(32)27-12-9-17(15-27)29-21(30)19-13-18(36(33,34)26-25(4)10-11-25)7-8-20(19)28(22(29)31)14-16-5-6-16/h7-8,13,16-17,26H,5-6,9-12,14-15H2,1-4H3/t17-/m1/s1
InChIKeyPECGCPPUVZGOMB-QGZVFWFLSA-N
MW518.64 g/mol
LogP2.59
Rot. Bonds6

About tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 169187469) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
PubChem CID169187469
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Nametert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)n3CC2CC2)CC1
InChIInChI=1S/C25H34N4O6S/c1-24(2,3)35-23(32)27-12-9-17(15-27)29-21(30)19-13-18(36(33,34)26-25(4)10-11-25)7-8-20(19)28(22(29)31)14-16-5-6-16/h7-8,13,16-17,26H,5-6,9-12,14-15H2,1-4H3/t17-/m1/s1
InChIKeyPECGCPPUVZGOMB-QGZVFWFLSA-N
XLogP2.59
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398555
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
CID 169187377
1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398425
2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
CID 169187303
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
1-methyl-N-(1-methylcyclopropyl)-3-[(3-methylimidazolidin-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate (CID 169187469) is tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate is CC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)n3CC2CC2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is PECGCPPUVZGOMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-24(2,3)35-23(32)27-12-9-17(15-27)29-21(30)19-13-18(36(33,34)26-25(4)10-11-25)7-8-20(19)28(22(29)31)14-16-5-6-16/h7-8,13,16-17,26H,5-6,9-12,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169187469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).