2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one

C29H34N4O4 — CID 155283948

IUPAC2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one
SMILESCCc1nn(CC(O)CNC2Cc3ccccc3C2)c(=O)c2ccc(C(=O)N3C4CCC3COC4)cc12
InChIInChI=1S/C29H34N4O4/c1-2-27-26-13-20(28(35)33-22-8-9-23(33)17-37-16-22)7-10-25(26)29(36)32(31-27)15-24(34)14-30-21-11-18-5-3-4-6-19(18)12-21/h3-7,10,13,21-24,30,34H,2,8-9,11-12,14-17H2,1H3
InChIKeyGLOBCIHMTHIWHR-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.08
Rot. Bonds7

About 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one

2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one (PubChem CID 155283948) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one
PubChem CID155283948
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one
SMILESCCc1nn(CC(O)CNC2Cc3ccccc3C2)c(=O)c2ccc(C(=O)N3C4CCC3COC4)cc12
InChIInChI=1S/C29H34N4O4/c1-2-27-26-13-20(28(35)33-22-8-9-23(33)17-37-16-22)7-10-25(26)29(36)32(31-27)15-24(34)14-30-21-11-18-5-3-4-6-19(18)12-21/h3-7,10,13,21-24,30,34H,2,8-9,11-12,14-17H2,1H3
InChIKeyGLOBCIHMTHIWHR-UHFFFAOYSA-N
XLogP2.08
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one (CID 155283948) is 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one is CCc1nn(CC(O)CNC2Cc3ccccc3C2)c(=O)c2ccc(C(=O)N3C4CCC3COC4)cc12.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one?
The InChIKey is GLOBCIHMTHIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-2-27-26-13-20(28(35)33-22-8-9-23(33)17-37-16-22)7-10-25(26)29(36)32(31-27)15-24(34)14-30-21-11-18-5-3-4-6-19(18)12-21/h3-7,10,13,21-24,30,34H,2,8-9,11-12,14-17H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one?
2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one has a molecular weight of 502.62 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one is sourced from PubChem (CID 155283948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).