N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C22H36N8O4S — CID 140835937

IUPACN-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C#N)CC4)CCC3N(CC3CNN(C)C3)C2=O)CN1
InChIInChI=1S/C22H36N8O4S/c1-27-10-15(8-24-27)12-29-19-4-3-17(35(33,34)26-22(14-23)5-6-22)7-18(19)20(31)30(21(29)32)13-16-9-25-28(2)11-16/h15-19,24-26H,3-13H2,1-2H3
InChIKeyHPNJDPHKCSUNKO-UHFFFAOYSA-N
MW508.65 g/mol
LogP-1.10
Rot. Bonds7

About N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835937) has the molecular formula C22H36N8O4S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835937
Molecular FormulaC22H36N8O4S
Molecular Weight508.65 g/mol
Exact Mass508.26
IUPAC NameN-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C#N)CC4)CCC3N(CC3CNN(C)C3)C2=O)CN1
InChIInChI=1S/C22H36N8O4S/c1-27-10-15(8-24-27)12-29-19-4-3-17(35(33,34)26-22(14-23)5-6-22)7-18(19)20(31)30(21(29)32)13-16-9-25-28(2)11-16/h15-19,24-26H,3-13H2,1-2H3
InChIKeyHPNJDPHKCSUNKO-UHFFFAOYSA-N
XLogP-1.10
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
1-(2-fluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835857
1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835972
1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835682
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835933
1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836011
7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835940
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
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
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-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836041
N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835735

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835937) is N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C#N)CC4)CCC3N(CC3CNN(C)C3)C2=O)CN1.
What is the InChIKey of N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is HPNJDPHKCSUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O4S/c1-27-10-15(8-24-27)12-29-19-4-3-17(35(33,34)26-22(14-23)5-6-22)7-18(19)20(31)30(21(29)32)13-16-9-25-28(2)11-16/h15-19,24-26H,3-13H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 508.65 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).