N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C30H43N5O — CID 66888483

About N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 66888483) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
• PubChem CID: 66888483
• Molecular Formula: C30H43N5O
• Molecular Weight: 489.71 g/mol
• Exact Mass: 489.35
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H](CN1CCCC1c1cncc(N2CCCc3ccccc32)c1)C1CCCCC1
• InChI: InChI=1S/C30H43N5O/c1-22(31-2)30(36)33-27(23-10-4-3-5-11-23)21-34-16-9-15-28(34)25-18-26(20-32-19-25)35-17-8-13-24-12-6-7-14-29(24)35/h6-7,12,14,18-20,22-23,27-28,31H,3-5,8-11,13,15-17,21H2,1-2H3,(H,33,36)/t22?,27-,28?/m1/s1
• InChIKey: FAWAIFXSDIHOSQ-GSLVTMSPSA-N
• XLogP: 4.98
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 66888483) is N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

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

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](CN1CCCC1c1cncc(N2CCCc3ccccc32)c1)C1CCCCC1.

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

The InChIKey is FAWAIFXSDIHOSQ-GSLVTMSPSA-N. The full InChI is InChI=1S/C30H43N5O/c1-22(31-2)30(36)33-27(23-10-4-3-5-11-23)21-34-16-9-15-28(34)25-18-26(20-32-19-25)35-17-8-13-24-12-6-7-14-29(24)35/h6-7,12,14,18-20,22-23,27-28,31H,3-5,8-11,13,15-17,21H2,1-2H3,(H,33,36)/t22?,27-,28?/m1/s1.

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

N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 489.71 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66888483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).