1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C36H40ClN5O3 — CID 70105003

About 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 70105003) has the molecular formula C36H40ClN5O3 and a molecular weight of 626.20 g/mol. Its IUPAC name is 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 70105003
• Molecular Formula: C36H40ClN5O3
• Molecular Weight: 626.20 g/mol
• Exact Mass: 625.28
• IUPAC Name: 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: CN(C)CC1Cc2c(Cl)cccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1
• InChI: InChI=1S/C36H40ClN5O3/c1-40(2)22-24-19-29-30(37)12-8-14-33(29)42(23-24)36(45)32(20-27-21-38-31-13-7-6-11-28(27)31)39-34(43)25-15-17-41(18-16-25)35(44)26-9-4-3-5-10-26/h3-14,21,24-25,32,38H,15-20,22-23H2,1-2H3,(H,39,43)/t24?,32-/m1/s1
• InChIKey: LURNATYONOCJIL-AJLMHGPESA-N
• XLogP: 5.17
• TPSA: 88.75 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	626.20
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 70105003) is 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CN(C)CC1Cc2c(Cl)cccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1.

What is the InChIKey of 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is LURNATYONOCJIL-AJLMHGPESA-N. The full InChI is InChI=1S/C36H40ClN5O3/c1-40(2)22-24-19-29-30(37)12-8-14-33(29)42(23-24)36(45)32(20-27-21-38-31-13-7-6-11-28(27)31)39-34(43)25-15-17-41(18-16-25)35(44)26-9-4-3-5-10-26/h3-14,21,24-25,32,38H,15-20,22-23H2,1-2H3,(H,39,43)/t24?,32-/m1/s1.

What are the key properties of 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 626.20 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-N-[(2R)-1-[5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 70105003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).