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

C24H32N6O4S — CID 121398500

IUPACN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN1CCCCC1Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C24H32N6O4S/c1-24(9-10-24)26-35(33,34)19-7-8-21-20(12-19)22(31)30(15-17-13-25-28(3)14-17)23(32)29(21)16-18-6-4-5-11-27(18)2/h7-8,12-14,18,26H,4-6,9-11,15-16H2,1-3H3
InChIKeyPUCLTYIOAOBGFW-UHFFFAOYSA-N
MW500.63 g/mol
LogP1.26
Rot. Bonds7

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

N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398500) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398500
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC NameN-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN1CCCCC1Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C24H32N6O4S/c1-24(9-10-24)26-35(33,34)19-7-8-21-20(12-19)22(31)30(15-17-13-25-28(3)14-17)23(32)29(21)16-18-6-4-5-11-27(18)2/h7-8,12-14,18,26H,4-6,9-11,15-16H2,1-3H3
InChIKeyPUCLTYIOAOBGFW-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398500) is N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-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-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CN1CCCCC1Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is PUCLTYIOAOBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-24(9-10-24)26-35(33,34)19-7-8-21-20(12-19)22(31)30(15-17-13-25-28(3)14-17)23(32)29(21)16-18-6-4-5-11-27(18)2/h7-8,12-14,18,26H,4-6,9-11,15-16H2,1-3H3.
What are the key properties of N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 500.63 g/mol, XLogP of 1.26, 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-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).