N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide

C42H52N8O7 — CID 166874675

IUPACN-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide
SMILESCOC(C)c1ccc2c(=O)n(CC(=O)NC3CC(C)(O)C3)nc(C(C)CCC(C)c3nn(CC(=O)Nc4ccncn4)c(=O)c4ccc(C(C)(C)OC)cc34)c2c1
InChIInChI=1S/C42H52N8O7/c1-24(37-32-17-27(26(3)56-7)11-13-30(32)39(53)49(47-37)21-35(51)45-29-19-42(6,55)20-29)9-10-25(2)38-33-18-28(41(4,5)57-8)12-14-31(33)40(54)50(48-38)22-36(52)46-34-15-16-43-23-44-34/h11-18,23-26,29,55H,9-10,19-22H2,1-8H3,(H,45,51)(H,43,44,46,52)
InChIKeyHFWQWYOATOWCKR-UHFFFAOYSA-N
MW780.93 g/mol
LogP4.84
Rot. Bonds15

About N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide

N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide (PubChem CID 166874675) has the molecular formula C42H52N8O7 and a molecular weight of 780.93 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide
PubChem CID166874675
Molecular FormulaC42H52N8O7
Molecular Weight780.93 g/mol
Exact Mass780.40
IUPAC NameN-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide
SMILESCOC(C)c1ccc2c(=O)n(CC(=O)NC3CC(C)(O)C3)nc(C(C)CCC(C)c3nn(CC(=O)Nc4ccncn4)c(=O)c4ccc(C(C)(C)OC)cc34)c2c1
InChIInChI=1S/C42H52N8O7/c1-24(37-32-17-27(26(3)56-7)11-13-30(32)39(53)49(47-37)21-35(51)45-29-19-42(6,55)20-29)9-10-25(2)38-33-18-28(41(4,5)57-8)12-14-31(33)40(54)50(48-38)22-36(52)46-34-15-16-43-23-44-34/h11-18,23-26,29,55H,9-10,19-22H2,1-8H3,(H,45,51)(H,43,44,46,52)
InChIKeyHFWQWYOATOWCKR-UHFFFAOYSA-N
XLogP4.84
TPSA192.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide with MolForge

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Related Compounds

2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 175639241
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364313
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-[7-(1-methoxyethyl)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890076
N-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
N-(3-hydroxy-3-methylcyclobutyl)-2-[4-oxo-2,7-di(propan-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 166803393
2-[2-(dimethylamino)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-pyrimidin-4-ylacetamide
CID 166803168
N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364146
2-[2-(methylamino)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-pyrimidin-4-ylacetamide
CID 166518344

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide (CID 166874675) is N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide is COC(C)c1ccc2c(=O)n(CC(=O)NC3CC(C)(O)C3)nc(C(C)CCC(C)c3nn(CC(=O)Nc4ccncn4)c(=O)c4ccc(C(C)(C)OC)cc34)c2c1.
What is the InChIKey of N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide?
The InChIKey is HFWQWYOATOWCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O7/c1-24(37-32-17-27(26(3)56-7)11-13-30(32)39(53)49(47-37)21-35(51)45-29-19-42(6,55)20-29)9-10-25(2)38-33-18-28(41(4,5)57-8)12-14-31(33)40(54)50(48-38)22-36(52)46-34-15-16-43-23-44-34/h11-18,23-26,29,55H,9-10,19-22H2,1-8H3,(H,45,51)(H,43,44,46,52).
What are the key properties of N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide?
N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide has a molecular weight of 780.93 g/mol, XLogP of 4.84, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 166874675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).