(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H30N2O5S — CID 41013458

IUPAC(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-28(27(30)24-16-22-11-7-8-12-23(22)18-29(24)35(3,31)32)17-21-13-14-25(26(15-21)33-2)34-19-20-9-5-4-6-10-20/h4-15,24H,16-19H2,1-3H3/t24-/m0/s1
InChIKeyYXMPMYWQHXKQIT-DEOSSOPVSA-N
MW494.61 g/mol
LogP3.62
Rot. Bonds8

About (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41013458) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41013458
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-28(27(30)24-16-22-11-7-8-12-23(22)18-29(24)35(3,31)32)17-21-13-14-25(26(15-21)33-2)34-19-20-9-5-4-6-10-20/h4-15,24H,16-19H2,1-3H3/t24-/m0/s1
InChIKeyYXMPMYWQHXKQIT-DEOSSOPVSA-N
XLogP3.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230416
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide
CID 168879327
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9468010
N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 71904180
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N,2,6-trimethylmorpholine-4-sulfonamide
CID 42936522
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41013458) is (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(CN(C)C(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YXMPMYWQHXKQIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-28(27(30)24-16-22-11-7-8-12-23(22)18-29(24)35(3,31)32)17-21-13-14-25(26(15-21)33-2)34-19-20-9-5-4-6-10-20/h4-15,24H,16-19H2,1-3H3/t24-/m0/s1.
What are the key properties of (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41013458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).