1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C18H28N4O5S — CID 140835579

IUPAC1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)N(C[C@H]2CCC(=O)N2)C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C18H28N4O5S/c1-18(7-8-18)20-28(26,27)12-4-5-14-13(9-12)16(24)22(17(25)21(14)2)10-11-3-6-15(23)19-11/h11-14,20H,3-10H2,1-2H3,(H,19,23)/t11-,12?,13?,14?/m1/s1
InChIKeyPATVZBZTAFQREA-NTXGFPLRSA-N
MW412.51 g/mol
LogP0.17
Rot. Bonds5

About 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835579) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835579
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)N(C[C@H]2CCC(=O)N2)C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C18H28N4O5S/c1-18(7-8-18)20-28(26,27)12-4-5-14-13(9-12)16(24)22(17(25)21(14)2)10-11-3-6-15(23)19-11/h11-14,20H,3-10H2,1-2H3,(H,19,23)/t11-,12?,13?,14?/m1/s1
InChIKeyPATVZBZTAFQREA-NTXGFPLRSA-N
XLogP0.17
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide with MolForge

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Related Compounds

1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-[(5-oxopyrrolidin-2-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836056
1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835658
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835528
3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835761
3-methyl-1-[(2-methylcyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835914
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835848
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylcyclopropyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884785
1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835978
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835599

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835579) is 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1C(=O)N(C[C@H]2CCC(=O)N2)C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is PATVZBZTAFQREA-NTXGFPLRSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-18(7-8-18)20-28(26,27)12-4-5-14-13(9-12)16(24)22(17(25)21(14)2)10-11-3-6-15(23)19-11/h11-14,20H,3-10H2,1-2H3,(H,19,23)/t11-,12?,13?,14?/m1/s1.
What are the key properties of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 412.51 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).