4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C27H33N7O3 — CID 138374941

IUPAC4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCOc1ccc(CC2NNC(=O)C3CCCCC23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1
InChIInChI=1S/C27H33N7O3/c1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h6-7,12,14-16,18-19,21,31H,2-5,8-11,13H2,1H3,(H,29,30)(H,32,35)
InChIKeySSFYEEATANPIIT-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.28
Rot. Bonds5

About 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374941) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374941
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCOc1ccc(CC2NNC(=O)C3CCCCC23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1
InChIInChI=1S/C27H33N7O3/c1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h6-7,12,14-16,18-19,21,31H,2-5,8-11,13H2,1H3,(H,29,30)(H,32,35)
InChIKeySSFYEEATANPIIT-UHFFFAOYSA-N
XLogP2.28
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374941) is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is COc1ccc(CC2NNC(=O)C3CCCCC23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1.
What is the InChIKey of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is SSFYEEATANPIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h6-7,12,14-16,18-19,21,31H,2-5,8-11,13H2,1H3,(H,29,30)(H,32,35).
What are the key properties of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 503.61 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).