2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C27H31N5O3 — CID 29104954

IUPAC2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESN#Cc1c(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C27H31N5O3/c28-17-23-21-10-4-5-11-22(21)24(19-7-2-1-3-8-19)30-25(23)31-12-14-32(15-13-31)27(34)26(33)29-18-20-9-6-16-35-20/h1-3,7-8,20H,4-6,9-16,18H2,(H,29,33)/t20-/m1/s1
InChIKeyNBOCZVQQRONPIL-HXUWFJFHSA-N
MW473.58 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 29104954) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID29104954
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESN#Cc1c(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C27H31N5O3/c28-17-23-21-10-4-5-11-22(21)24(19-7-2-1-3-8-19)30-25(23)31-12-14-32(15-13-31)27(34)26(33)29-18-20-9-6-16-35-20/h1-3,7-8,20H,4-6,9-16,18H2,(H,29,33)/t20-/m1/s1
InChIKeyNBOCZVQQRONPIL-HXUWFJFHSA-N
XLogP2.44
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 29072194
2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 29105278
2-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 2144787
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-(oxolan-2-ylmethyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide
CID 83278502
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 108507583
N-(oxolan-2-ylmethyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 53185476
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
N-(oxolan-2-ylmethyl)-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109045596
N-[[(2S)-oxolan-2-yl]methyl]-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1082905

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 29104954) is 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide is N#Cc1c(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is NBOCZVQQRONPIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-17-23-21-10-4-5-11-22(21)24(19-7-2-1-3-8-19)30-25(23)31-12-14-32(15-13-31)27(34)26(33)29-18-20-9-6-16-35-20/h1-3,7-8,20H,4-6,9-16,18H2,(H,29,33)/t20-/m1/s1.
What are the key properties of 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 29104954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).