(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H42ClN5O2 — CID 11330869

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H42ClN5O2/c36-30-14-12-26(13-15-30)22-32(38-34(42)31-23-27-8-2-3-9-28(27)24-37-31)35(43)41-20-18-40(19-21-41)33-11-5-4-10-29(33)25-39-16-6-1-7-17-39/h2-5,8-15,31-32,37H,1,6-7,16-25H2,(H,38,42)/t31-,32-/m1/s1
InChIKeySOBBJOLUFXBEDA-ROJLCIKYSA-N
MW600.21 g/mol
LogP4.42
Rot. Bonds8

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11330869) 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-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11330869
Molecular FormulaC35H42ClN5O2
Molecular Weight600.21 g/mol
Exact Mass599.30
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H42ClN5O2/c36-30-14-12-26(13-15-30)22-32(38-34(42)31-23-27-8-2-3-9-28(27)24-37-31)35(43)41-20-18-40(19-21-41)33-11-5-4-10-29(33)25-39-16-6-1-7-17-39/h2-5,8-15,31-32,37H,1,6-7,16-25H2,(H,38,42)/t31-,32-/m1/s1
InChIKeySOBBJOLUFXBEDA-ROJLCIKYSA-N
XLogP4.42
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-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-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11330869) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SOBBJOLUFXBEDA-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H42ClN5O2/c36-30-14-12-26(13-15-30)22-32(38-34(42)31-23-27-8-2-3-9-28(27)24-37-31)35(43)41-20-18-40(19-21-41)33-11-5-4-10-29(33)25-39-16-6-1-7-17-39/h2-5,8-15,31-32,37H,1,6-7,16-25H2,(H,38,42)/t31-,32-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 600.21 g/mol, XLogP of 4.42, 8 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-oxo-1-[4-[2-(piperidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11330869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).