[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C30H35N5O4S — CID 118615575

About [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118615575) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118615575
• Molecular Formula: C30H35N5O4S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.24
• IUPAC Name: [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COCC1(CC(C)C)CCCN1C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2
• InChI: InChI=1S/C30H35N5O4S/c1-19(2)15-30(18-37-4)9-6-10-34(30)29(36)27-23-16-39-26-14-25(38-5)21(24-7-11-33(3)31-24)13-22(26)28(23)35(32-27)20-8-12-40-17-20/h7-8,11-14,17,19H,6,9-10,15-16,18H2,1-5H3
• InChIKey: URNGCIOYHQHVKH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 118615575) is [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COCC1(CC(C)C)CCCN1C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2.

What is the InChIKey of [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is URNGCIOYHQHVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-19(2)15-30(18-37-4)9-6-10-34(30)29(36)27-23-16-39-26-14-25(38-5)21(24-7-11-33(3)31-24)13-22(26)28(23)35(32-27)20-8-12-40-17-20/h7-8,11-14,17,19H,6,9-10,15-16,18H2,1-5H3.

What are the key properties of [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 561.71 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118615575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).