1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one

C35H41Cl2N5O2 — CID 142243424

About 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one

1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one (PubChem CID 142243424) has the molecular formula C35H41Cl2N5O2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one
• PubChem CID: 142243424
• Molecular Formula: C35H41Cl2N5O2
• Molecular Weight: 634.65 g/mol
• Exact Mass: 633.26
• IUPAC Name: 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one
• SMILES: CNC[C@H]1Cc2cc(Cl)ccc2N(C(=O)C(NC(O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)c2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C35H41Cl2N5O2/c1-22(30-20-39-31-6-4-3-5-29(30)31)33(34(43)42-21-23(19-38-2)17-26-18-28(37)11-12-32(26)42)40-35(44)41-15-13-25(14-16-41)24-7-9-27(36)10-8-24/h3-12,18,20,22-23,25,33,35,38-40,44H,13-17,19,21H2,1-2H3/t22?,23-,33?,35?/m1/s1
• InChIKey: NOZZVMPQEBHWRH-IHEMZWLASA-N
• XLogP: 6.12
• TPSA: 83.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one?

The IUPAC name of 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one (CID 142243424) is 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one.

What is the SMILES notation for 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one?

The canonical SMILES for 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one is CNC[C@H]1Cc2cc(Cl)ccc2N(C(=O)C(NC(O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)c2c[nH]c3ccccc23)C1.

What is the InChIKey of 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one?

The InChIKey is NOZZVMPQEBHWRH-IHEMZWLASA-N. The full InChI is InChI=1S/C35H41Cl2N5O2/c1-22(30-20-39-31-6-4-3-5-29(30)31)33(34(43)42-21-23(19-38-2)17-26-18-28(37)11-12-32(26)42)40-35(44)41-15-13-25(14-16-41)24-7-9-27(36)10-8-24/h3-12,18,20,22-23,25,33,35,38-40,44H,13-17,19,21H2,1-2H3/t22?,23-,33?,35?/m1/s1.

What are the key properties of 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one?

1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one has a molecular weight of 634.65 g/mol, XLogP of 6.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 142243424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).