N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C24H32N6O4S — CID 121398197

IUPACN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN1CCCC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)C1
InChIInChI=1S/C24H32N6O4S/c1-24(8-9-24)26-35(33,34)19-6-7-21-20(11-19)22(31)30(16-18-12-25-28(3)14-18)23(32)29(21)15-17-5-4-10-27(2)13-17/h6-7,11-12,14,17,26H,4-5,8-10,13,15-16H2,1-3H3
InChIKeyWZIMTHHUUDCDGM-UHFFFAOYSA-N
MW500.63 g/mol
LogP1.12
Rot. Bonds7

About N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398197) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398197
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC NameN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN1CCCC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)C1
InChIInChI=1S/C24H32N6O4S/c1-24(8-9-24)26-35(33,34)19-6-7-21-20(11-19)22(31)30(16-18-12-25-28(3)14-18)23(32)29(21)15-17-5-4-10-27(2)13-17/h6-7,11-12,14,17,26H,4-5,8-10,13,15-16H2,1-3H3
InChIKeyWZIMTHHUUDCDGM-UHFFFAOYSA-N
XLogP1.12
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398197) is N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CN1CCCC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)C1.
What is the InChIKey of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is WZIMTHHUUDCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-24(8-9-24)26-35(33,34)19-6-7-21-20(11-19)22(31)30(16-18-12-25-28(3)14-18)23(32)29(21)15-17-5-4-10-27(2)13-17/h6-7,11-12,14,17,26H,4-5,8-10,13,15-16H2,1-3H3.
What are the key properties of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 500.63 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).