(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H46ClN5O2 — CID 24886735

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 24886735) has the molecular formula C33H46ClN5O2 and a molecular weight of 580.22 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]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-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 24886735
• Molecular Formula: C33H46ClN5O2
• Molecular Weight: 580.22 g/mol
• Exact Mass: 579.33
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CCCC1
• InChI: InChI=1S/C33H46ClN5O2/c1-3-37(4-2)24-33(15-7-8-16-33)39-19-17-38(18-20-39)32(41)30(21-25-11-13-28(34)14-12-25)36-31(40)29-22-26-9-5-6-10-27(26)23-35-29/h5-6,9-14,29-30,35H,3-4,7-8,15-24H2,1-2H3,(H,36,40)/t29-,30-/m1/s1
• InChIKey: NQKOOIJJWDMYSO-LOYHVIPDSA-N
• XLogP: 3.88
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.22
LogP ≤ 5	3.88
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-[1-(diethylaminomethyl)cyclopentyl]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-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 24886735) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]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-[1-(diethylaminomethyl)cyclopentyl]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-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CCCC1.

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

The InChIKey is NQKOOIJJWDMYSO-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H46ClN5O2/c1-3-37(4-2)24-33(15-7-8-16-33)39-19-17-38(18-20-39)32(41)30(21-25-11-13-28(34)14-12-25)36-31(40)29-22-26-9-5-6-10-27(26)23-35-29/h5-6,9-14,29-30,35H,3-4,7-8,15-24H2,1-2H3,(H,36,40)/t29-,30-/m1/s1.

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 580.22 g/mol, XLogP of 3.88, 10 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-[1-(diethylaminomethyl)cyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 24886735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).