(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide

C29H40N4O4 — CID 25266111

About (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 25266111) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 25266111
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
• InChI: InChI=1S/C29H40N4O4/c1-37-25-5-3-2-4-23(25)32-12-10-31(11-13-32)9-8-30-27(35)24-6-7-26(34)33(24)28(36)29-17-20-14-21(18-29)16-22(15-20)19-29/h2-5,20-22,24H,6-19H2,1H3,(H,30,35)/t20?,21?,22?,24-,29?/m0/s1
• InChIKey: UXGYBGWQEMGFAV-IPGZOCRXSA-N
• XLogP: 2.67
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide (CID 25266111) is (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide is COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C23CC4CC(CC(C4)C2)C3)CC1.

What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is UXGYBGWQEMGFAV-IPGZOCRXSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-37-25-5-3-2-4-23(25)32-12-10-31(11-13-32)9-8-30-27(35)24-6-7-26(34)33(24)28(36)29-17-20-14-21(18-29)16-22(15-20)19-29/h2-5,20-22,24H,6-19H2,1H3,(H,30,35)/t20?,21?,22?,24-,29?/m0/s1.

What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 25266111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).