N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide

C39H45ClFN5O3 — CID 70106932

About N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide

N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide (PubChem CID 70106932) has the molecular formula C39H45ClFN5O3 and a molecular weight of 686.27 g/mol. Its IUPAC name is N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide
• PubChem CID: 70106932
• Molecular Formula: C39H45ClFN5O3
• Molecular Weight: 686.27 g/mol
• Exact Mass: 685.32
• IUPAC Name: N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide
• SMILES: CN(C)C[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)Cc3ccccc3F)CC2)C1
• InChI: InChI=1S/C39H45ClFN5O3/c1-44(2)24-27-19-29-20-31(40)12-13-36(29)46(25-27)39(49)35(21-30-23-42-34-10-6-4-8-32(30)34)43-37(47)14-11-26-15-17-45(18-16-26)38(48)22-28-7-3-5-9-33(28)41/h3-10,12-13,20,23,26-27,35,42H,11,14-19,21-22,24-25H2,1-2H3,(H,43,47)/t27-,35-/m1/s1
• InChIKey: YOKJHDUQYDIGCC-QYTMHSNXSA-N
• XLogP: 6.02
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.27
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide?

The IUPAC name of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide (CID 70106932) is N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide.

What is the SMILES notation for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide?

The canonical SMILES for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide is CN(C)C[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)Cc3ccccc3F)CC2)C1.

What is the InChIKey of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide?

The InChIKey is YOKJHDUQYDIGCC-QYTMHSNXSA-N. The full InChI is InChI=1S/C39H45ClFN5O3/c1-44(2)24-27-19-29-20-31(40)12-13-36(29)46(25-27)39(49)35(21-30-23-42-34-10-6-4-8-32(30)34)43-37(47)14-11-26-15-17-45(18-16-26)38(48)22-28-7-3-5-9-33(28)41/h3-10,12-13,20,23,26-27,35,42H,11,14-19,21-22,24-25H2,1-2H3,(H,43,47)/t27-,35-/m1/s1.

What are the key properties of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide?

N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide has a molecular weight of 686.27 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 70106932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).