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

C33H40ClN5O3 — CID 11490215

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C33H40ClN5O3/c1-37(2)19-20-42-31-10-6-5-9-30(31)38-15-17-39(18-16-38)33(41)29(21-24-11-13-27(34)14-12-24)36-32(40)28-22-25-7-3-4-8-26(25)23-35-28/h3-14,28-29,35H,15-23H2,1-2H3,(H,36,40)/t28-,29-/m1/s1
InChIKeyBWCPEJTYOIDPGP-FQLXRVMXSA-N
MW590.17 g/mol
LogP3.37
Rot. Bonds10

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11490215) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11490215
Molecular FormulaC33H40ClN5O3
Molecular Weight590.17 g/mol
Exact Mass589.28
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C33H40ClN5O3/c1-37(2)19-20-42-31-10-6-5-9-30(31)38-15-17-39(18-16-38)33(41)29(21-24-11-13-27(34)14-12-24)36-32(40)28-22-25-7-3-4-8-26(25)23-35-28/h3-14,28-29,35H,15-23H2,1-2H3,(H,36,40)/t28-,29-/m1/s1
InChIKeyBWCPEJTYOIDPGP-FQLXRVMXSA-N
XLogP3.37
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.17
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11490215) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)CCOc1ccccc1N1CCN(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-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BWCPEJTYOIDPGP-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H40ClN5O3/c1-37(2)19-20-42-31-10-6-5-9-30(31)38-15-17-39(18-16-38)33(41)29(21-24-11-13-27(34)14-12-24)36-32(40)28-22-25-7-3-4-8-26(25)23-35-28/h3-14,28-29,35H,15-23H2,1-2H3,(H,36,40)/t28-,29-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 590.17 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11490215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).