(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H42ClN5O2 — CID 58777892

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIInChI=1S/C35H42ClN5O2/c1-39(2)29-15-12-25-8-5-9-33(30(25)22-29)40-16-18-41(19-17-40)35(43)32(20-24-10-13-28(36)14-11-24)38-34(42)31-21-26-6-3-4-7-27(26)23-37-31/h3-11,13-14,29,31-32,37H,12,15-23H2,1-2H3,(H,38,42)/t29?,31-,32-/m1/s1
InChIKeyBOSMDIPMRDHNDU-HMDBZMABSA-N
MW600.21 g/mol
LogP3.85
Rot. Bonds7

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58777892) has the molecular formula C35H42ClN5O2 and a molecular weight of 600.21 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]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-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID58777892
Molecular FormulaC35H42ClN5O2
Molecular Weight600.21 g/mol
Exact Mass599.30
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIInChI=1S/C35H42ClN5O2/c1-39(2)29-15-12-25-8-5-9-33(30(25)22-29)40-16-18-41(19-17-40)35(43)32(20-24-10-13-28(36)14-11-24)38-34(42)31-21-26-6-3-4-7-27(26)23-37-31/h3-11,13-14,29,31-32,37H,12,15-23H2,1-2H3,(H,38,42)/t29?,31-,32-/m1/s1
InChIKeyBOSMDIPMRDHNDU-HMDBZMABSA-N
XLogP3.85
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]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-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58777892) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]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-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]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-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BOSMDIPMRDHNDU-HMDBZMABSA-N. The full InChI is InChI=1S/C35H42ClN5O2/c1-39(2)29-15-12-25-8-5-9-33(30(25)22-29)40-16-18-41(19-17-40)35(43)32(20-24-10-13-28(36)14-11-24)38-34(42)31-21-26-6-3-4-7-27(26)23-37-31/h3-11,13-14,29,31-32,37H,12,15-23H2,1-2H3,(H,38,42)/t29?,31-,32-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 600.21 g/mol, XLogP of 3.85, 7 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-[7-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58777892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).