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

C38H40ClN5O4 — CID 139910658

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

1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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 139910658) has the molecular formula C38H40ClN5O4 and a molecular weight of 666.22 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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: 139910658
• Molecular Formula: C38H40ClN5O4
• Molecular Weight: 666.22 g/mol
• Exact Mass: 665.28
• IUPAC Name: 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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)CC1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1
• InChI: InChI=1S/C38H40ClN5O4/c1-42(2)22-24-17-27-18-29(39)11-12-33(27)44(23-24)37(46)32(19-28-21-40-31-9-5-4-8-30(28)31)41-36(45)25-13-15-43(16-14-25)38(47)35-20-26-7-3-6-10-34(26)48-35/h3-12,18,20-21,24-25,32,40H,13-17,19,22-23H2,1-2H3,(H,41,45)/t24?,32-/m1/s1
• InChIKey: XRGIRBBVEKHLLQ-AJLMHGPESA-N
• XLogP: 5.91
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 139910658) is 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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)CC1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1.

What is the InChIKey of 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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 XRGIRBBVEKHLLQ-AJLMHGPESA-N. The full InChI is InChI=1S/C38H40ClN5O4/c1-42(2)22-24-17-27-18-29(39)11-12-33(27)44(23-24)37(46)32(19-28-21-40-31-9-5-4-8-30(28)31)41-36(45)25-13-15-43(16-14-25)38(47)35-20-26-7-3-6-10-34(26)48-35/h3-12,18,20-21,24-25,32,40H,13-17,19,22-23H2,1-2H3,(H,41,45)/t24?,32-/m1/s1.

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

1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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 666.22 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-carbonyl)-N-[(2R)-1-[6-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 139910658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).