N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

C35H39ClFN5O3 — CID 70106133

About N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (PubChem CID 70106133) has the molecular formula C35H39ClFN5O3 and a molecular weight of 632.18 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• PubChem CID: 70106133
• Molecular Formula: C35H39ClFN5O3
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• SMILES: CN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC(Oc3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C35H39ClFN5O3/c1-40(2)21-23-17-24-18-26(36)7-12-33(24)42(22-23)34(43)32(19-25-20-38-31-6-4-3-5-30(25)31)39-35(44)41-15-13-29(14-16-41)45-28-10-8-27(37)9-11-28/h3-12,18,20,23,29,32,38H,13-17,19,21-22H2,1-2H3,(H,39,44)/t23-,32+/m0/s1
• InChIKey: CHNVVGXLXBEGRM-JPQMRUPTSA-N
• XLogP: 5.89
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (CID 70106133) is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is CN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC(Oc3ccc(F)cc3)CC2)C1.

What is the InChIKey of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The InChIKey is CHNVVGXLXBEGRM-JPQMRUPTSA-N. The full InChI is InChI=1S/C35H39ClFN5O3/c1-40(2)21-23-17-24-18-26(36)7-12-33(24)42(22-23)34(43)32(19-25-20-38-31-6-4-3-5-30(25)31)39-35(44)41-15-13-29(14-16-41)45-28-10-8-27(37)9-11-28/h3-12,18,20,23,29,32,38H,13-17,19,21-22H2,1-2H3,(H,39,44)/t23-,32+/m0/s1.

What are the key properties of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide has a molecular weight of 632.18 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 70106133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).