N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

C26H34N2O3 — CID 118940306

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCOc1c(OCC2CC2)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2C
InChIInChI=1S/C26H34N2O3/c1-17(27-19(3)29)22-9-7-20(8-10-22)15-28-14-13-24-23(18(28)2)11-12-25(26(24)30-4)31-16-21-5-6-21/h7-12,17-18,21H,5-6,13-16H2,1-4H3,(H,27,29)/t17-,18?/m0/s1
InChIKeyZGFIDLATCQDHMA-ZENAZSQFSA-N
MW422.57 g/mol
LogP4.80
Rot. Bonds8

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940306) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940306
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCOc1c(OCC2CC2)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2C
InChIInChI=1S/C26H34N2O3/c1-17(27-19(3)29)22-9-7-20(8-10-22)15-28-14-13-24-23(18(28)2)11-12-25(26(24)30-4)31-16-21-5-6-21/h7-12,17-18,21H,5-6,13-16H2,1-4H3,(H,27,29)/t17-,18?/m0/s1
InChIKeyZGFIDLATCQDHMA-ZENAZSQFSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166706609
N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940289
N-[(1S)-1-[4-[[5-methoxy-6-(2-methylbut-3-enoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 145043112
N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940422
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668951
N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668621
N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940259
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 71919678
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3914392

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940306) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is COc1c(OCC2CC2)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2C.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is ZGFIDLATCQDHMA-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-17(27-19(3)29)22-9-7-20(8-10-22)15-28-14-13-24-23(18(28)2)11-12-25(26(24)30-4)31-16-21-5-6-21/h7-12,17-18,21H,5-6,13-16H2,1-4H3,(H,27,29)/t17-,18?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).