N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C31H42N4O2 — CID 58111977

About N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58111977) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 58111977
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
• SMILES: CCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(N2CCCc3ccccc32)c1)C1CCCCC1
• InChI: InChI=1S/C31H42N4O2/c1-3-22(2)30(36)33-29(24-12-5-4-6-13-24)31(37)35-18-10-16-28(35)25-19-26(21-32-20-25)34-17-9-14-23-11-7-8-15-27(23)34/h7-8,11,15,19-22,24,28-29H,3-6,9-10,12-14,16-18H2,1-2H3,(H,33,36)
• InChIKey: YOXOTWGBMFHYFR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58111977) is N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(N2CCCc3ccccc32)c1)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

The InChIKey is YOXOTWGBMFHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-3-22(2)30(36)33-29(24-12-5-4-6-13-24)31(37)35-18-10-16-28(35)25-19-26(21-32-20-25)34-17-9-14-23-11-7-8-15-27(23)34/h7-8,11,15,19-22,24,28-29H,3-6,9-10,12-14,16-18H2,1-2H3,(H,33,36).

What are the key properties of N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?

N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 502.70 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58111977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).