N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

C37H53N5O4 — CID 68564894

IUPACN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)C[C@@H]2NCCc3ccccc32)C(=O)N2CCC(N(CC(C)C)C3CCN(C(C)=O)CC3)CC2)cc1
InChIInChI=1S/C37H53N5O4/c1-26(2)25-42(30-14-19-40(20-15-30)27(3)43)31-16-21-41(22-17-31)37(45)35(23-28-9-11-32(46-4)12-10-28)39-36(44)24-34-33-8-6-5-7-29(33)13-18-38-34/h5-12,26,30-31,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35+/m0/s1
InChIKeyNMCOVOJVQSQTNV-OIDHKYIRSA-N
MW631.86 g/mol
LogP3.96
Rot. Bonds11

About N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 68564894) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
PubChem CID68564894
Molecular FormulaC37H53N5O4
Molecular Weight631.86 g/mol
Exact Mass631.41
IUPAC NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)C[C@@H]2NCCc3ccccc32)C(=O)N2CCC(N(CC(C)C)C3CCN(C(C)=O)CC3)CC2)cc1
InChIInChI=1S/C37H53N5O4/c1-26(2)25-42(30-14-19-40(20-15-30)27(3)43)31-16-21-41(22-17-31)37(45)35(23-28-9-11-32(46-4)12-10-28)39-36(44)24-34-33-8-6-5-7-29(33)13-18-38-34/h5-12,26,30-31,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35+/m0/s1
InChIKeyNMCOVOJVQSQTNV-OIDHKYIRSA-N
XLogP3.96
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 68564894) is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is COc1ccc(C[C@@H](NC(=O)C[C@@H]2NCCc3ccccc32)C(=O)N2CCC(N(CC(C)C)C3CCN(C(C)=O)CC3)CC2)cc1.
What is the InChIKey of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The InChIKey is NMCOVOJVQSQTNV-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-26(2)25-42(30-14-19-40(20-15-30)27(3)43)31-16-21-41(22-17-31)37(45)35(23-28-9-11-32(46-4)12-10-28)39-36(44)24-34-33-8-6-5-7-29(33)13-18-38-34/h5-12,26,30-31,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35+/m0/s1.
What are the key properties of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 631.86 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 68564894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).