3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C34H47N3O3 — CID 45236954

IUPAC3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)NCCC1=CCCCC1)CC2
InChIInChI=1S/C34H47N3O3/c1-39-32-21-28-16-20-37(25-30(28)22-33(32)40-2)31-17-19-36(23-27-11-7-4-8-12-27)24-29(31)13-14-34(38)35-18-15-26-9-5-3-6-10-26/h4,7-9,11-12,21-22,29,31H,3,5-6,10,13-20,23-25H2,1-2H3,(H,35,38)/t29-,31+/m0/s1
InChIKeyWQYUIJNJRRRXHI-IGYGKHONSA-N
MW545.77 g/mol
LogP5.74
Rot. Bonds11

About 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 45236954) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID45236954
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)NCCC1=CCCCC1)CC2
InChIInChI=1S/C34H47N3O3/c1-39-32-21-28-16-20-37(25-30(28)22-33(32)40-2)31-17-19-36(23-27-11-7-4-8-12-27)24-29(31)13-14-34(38)35-18-15-26-9-5-3-6-10-26/h4,7-9,11-12,21-22,29,31H,3,5-6,10,13-20,23-25H2,1-2H3,(H,35,38)/t29-,31+/m0/s1
InChIKeyWQYUIJNJRRRXHI-IGYGKHONSA-N
XLogP5.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 45191580
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
CID 118754490
methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26345080
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 45236954) is 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)NCCC1=CCCCC1)CC2.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is WQYUIJNJRRRXHI-IGYGKHONSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-39-32-21-28-16-20-37(25-30(28)22-33(32)40-2)31-17-19-36(23-27-11-7-4-8-12-27)24-29(31)13-14-34(38)35-18-15-26-9-5-3-6-10-26/h4,7-9,11-12,21-22,29,31H,3,5-6,10,13-20,23-25H2,1-2H3,(H,35,38)/t29-,31+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 545.77 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 45236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).