(3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H25N5O2 — CID 120927542

About (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120927542) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 120927542
• Molecular Formula: C20H25N5O2
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.20
• IUPAC Name: (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• SMILES: Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC(=O)N2CCCc3ccccc32)cn1
• InChI: InChI=1S/C20H25N5O2/c1-24-13-15(9-23-24)16-10-21-11-17(16)20(27)22-12-19(26)25-8-4-6-14-5-2-3-7-18(14)25/h2-3,5,7,9,13,16-17,21H,4,6,8,10-12H2,1H3,(H,22,27)/t16-,17+/m1/s1
• InChIKey: JWLHAYZYJPWISN-SJORKVTESA-N
• XLogP: 0.82
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120927542) is (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC(=O)N2CCCc3ccccc32)cn1.

What is the InChIKey of (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The InChIKey is JWLHAYZYJPWISN-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24-13-15(9-23-24)16-10-21-11-17(16)20(27)22-12-19(26)25-8-4-6-14-5-2-3-7-18(14)25/h2-3,5,7,9,13,16-17,21H,4,6,8,10-12H2,1H3,(H,22,27)/t16-,17+/m1/s1.

What are the key properties of (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

(3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120927542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).