N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide

C24H26Cl2N2O4 — CID 164785942

IUPACN-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H26Cl2N2O4/c1-15-21-8-4-18(26)12-16(21)10-11-28(15)24(30)22-9-5-19(13-32-22)27-23(29)14-31-20-6-2-17(25)3-7-20/h2-4,6-8,12,15,19,22H,5,9-11,13-14H2,1H3,(H,27,29)/t15-,19-,22+/m0/s1
InChIKeyGLAQVGQCXSNZSK-WQFQCULDSA-N
MW477.39 g/mol
LogP4.18
Rot. Bonds5

About N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide

N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 164785942) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID164785942
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC NameN-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H26Cl2N2O4/c1-15-21-8-4-18(26)12-16(21)10-11-28(15)24(30)22-9-5-19(13-32-22)27-23(29)14-31-20-6-2-17(25)3-7-20/h2-4,6-8,12,15,19,22H,5,9-11,13-14H2,1H3,(H,27,29)/t15-,19-,22+/m0/s1
InChIKeyGLAQVGQCXSNZSK-WQFQCULDSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
2-(4-chlorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 90888344
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-[[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 9053234
N-(6-methyloxan-3-yl)-2-phenoxyacetamide
CID 155627872
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
CID 164785900
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(3-chlorophenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43388716
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629
2-(4-chlorophenoxy)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide
CID 108561456
2-(4-chlorophenoxy)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63627311

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide (CID 164785942) is N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide is C[C@H]1c2ccc(Cl)cc2CCN1C(=O)[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CO1.
What is the InChIKey of N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is GLAQVGQCXSNZSK-WQFQCULDSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c1-15-21-8-4-18(26)12-16(21)10-11-28(15)24(30)22-9-5-19(13-32-22)27-23(29)14-31-20-6-2-17(25)3-7-20/h2-4,6-8,12,15,19,22H,5,9-11,13-14H2,1H3,(H,27,29)/t15-,19-,22+/m0/s1.
What are the key properties of N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide?
N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 477.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 164785942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).