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

C37H53N5O3 — CID 46221512

IUPACN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)C[C@H]3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C37H53N5O3/c1-26(2)25-42(31-14-19-40(20-15-31)28(4)43)32-16-21-41(22-17-32)37(45)35(23-29-11-9-27(3)10-12-29)39-36(44)24-34-33-8-6-5-7-30(33)13-18-38-34/h5-12,26,31-32,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35-/m1/s1
InChIKeyHBCMITUBLIWVCH-VSJLXWSYSA-N
MW615.86 g/mol
LogP4.26
Rot. Bonds10

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

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 46221512) has the molecular formula C37H53N5O3 and a molecular weight of 615.86 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
PubChem CID46221512
Molecular FormulaC37H53N5O3
Molecular Weight615.86 g/mol
Exact Mass615.41
IUPAC NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)C[C@H]3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C37H53N5O3/c1-26(2)25-42(31-14-19-40(20-15-31)28(4)43)32-16-21-41(22-17-32)37(45)35(23-29-11-9-27(3)10-12-29)39-36(44)24-34-33-8-6-5-7-30(33)13-18-38-34/h5-12,26,31-32,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35-/m1/s1
InChIKeyHBCMITUBLIWVCH-VSJLXWSYSA-N
XLogP4.26
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.86
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 46221512) is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is CC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)C[C@H]3NCCc4ccccc43)CC2)CC1.
What is the InChIKey of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The InChIKey is HBCMITUBLIWVCH-VSJLXWSYSA-N. The full InChI is InChI=1S/C37H53N5O3/c1-26(2)25-42(31-14-19-40(20-15-31)28(4)43)32-16-21-41(22-17-32)37(45)35(23-29-11-9-27(3)10-12-29)39-36(44)24-34-33-8-6-5-7-30(33)13-18-38-34/h5-12,26,31-32,34-35,38H,13-25H2,1-4H3,(H,39,44)/t34-,35-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 615.86 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 46221512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).