(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C36H46ClN5O2 — CID 11330992

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11330992) has the molecular formula C36H46ClN5O2 and a molecular weight of 616.25 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 11330992
• Molecular Formula: C36H46ClN5O2
• Molecular Weight: 616.25 g/mol
• Exact Mass: 615.33
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCCN(CCC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C36H46ClN5O2/c1-3-17-40(18-4-2)26-30-11-7-8-12-34(30)41-19-21-42(22-20-41)36(44)33(23-27-13-15-31(37)16-14-27)39-35(43)32-24-28-9-5-6-10-29(28)25-38-32/h5-16,32-33,38H,3-4,17-26H2,1-2H3,(H,39,43)/t32-,33-/m1/s1
• InChIKey: KFFUJJZHHFGBET-CZNDPXEESA-N
• XLogP: 5.05
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.25
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11330992) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCN(CCC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is KFFUJJZHHFGBET-CZNDPXEESA-N. The full InChI is InChI=1S/C36H46ClN5O2/c1-3-17-40(18-4-2)26-30-11-7-8-12-34(30)41-19-21-42(22-20-41)36(44)33(23-27-13-15-31(37)16-14-27)39-35(43)32-24-28-9-5-6-10-29(28)25-38-32/h5-16,32-33,38H,3-4,17-26H2,1-2H3,(H,39,43)/t32-,33-/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 616.25 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dipropylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).