N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

C27H40N4O5 — CID 74807251

About N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 74807251) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 74807251
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• SMILES: COCCCN1C(=O)CC(CC(=O)N(C)CC2NNC3CCCCCC32)(c2ccccc2OC)C1=O
• InChI: InChI=1S/C27H40N4O5/c1-30(18-22-19-10-5-4-6-12-21(19)28-29-22)24(32)16-27(20-11-7-8-13-23(20)36-3)17-25(33)31(26(27)34)14-9-15-35-2/h7-8,11,13,19,21-22,28-29H,4-6,9-10,12,14-18H2,1-3H3
• InChIKey: AOTYNXWICIFZBW-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (CID 74807251) is N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is COCCCN1C(=O)CC(CC(=O)N(C)CC2NNC3CCCCCC32)(c2ccccc2OC)C1=O.

What is the InChIKey of N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is AOTYNXWICIFZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-30(18-22-19-10-5-4-6-12-21(19)28-29-22)24(32)16-27(20-11-7-8-13-23(20)36-3)17-25(33)31(26(27)34)14-9-15-35-2/h7-8,11,13,19,21-22,28-29H,4-6,9-10,12,14-18H2,1-3H3.

What are the key properties of N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?

N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 500.64 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 74807251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).