(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one

C29H32N2O4 — CID 146167093

IUPAC(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=C1CCN2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C29H32N2O4/c32-28-16-17-30-18-27(34-20-24-12-6-2-7-13-24)29(35-21-25-14-8-3-9-15-25)26(31(28)30)22-33-19-23-10-4-1-5-11-23/h1-15,26-27,29H,16-22H2/t26-,27?,29-/m1/s1
InChIKeySUGGAQXHQNAYRA-TUYDOOLMSA-N
MW472.59 g/mol
LogP4.21
Rot. Bonds10

About (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one

(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 146167093) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID146167093
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=C1CCN2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C29H32N2O4/c32-28-16-17-30-18-27(34-20-24-12-6-2-7-13-24)29(35-21-25-14-8-3-9-15-25)26(31(28)30)22-33-19-23-10-4-1-5-11-23/h1-15,26-27,29H,16-22H2/t26-,27?,29-/m1/s1
InChIKeySUGGAQXHQNAYRA-TUYDOOLMSA-N
XLogP4.21
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243
1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70147532
(1R,6R,7S,8S,8aS)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 102144018
1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
CID 134833270
1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
CID 134833358
1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone
CID 134833359
(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 134846139
(2R,3R,4R)-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-1,2,3,4,7,8-hexahydropyridazino[1,2-a]pyridazine-6,9-dione
CID 146167187
tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate
CID 146167188
(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
CID 146167189
(NZ)-N-[(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-ylidene]hydroxylamine
CID 146167190

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one (CID 146167093) is (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one is O=C1CCN2CC(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is SUGGAQXHQNAYRA-TUYDOOLMSA-N. The full InChI is InChI=1S/C29H32N2O4/c32-28-16-17-30-18-27(34-20-24-12-6-2-7-13-24)29(35-21-25-14-8-3-9-15-25)26(31(28)30)22-33-19-23-10-4-1-5-11-23/h1-15,26-27,29H,16-22H2/t26-,27?,29-/m1/s1.
What are the key properties of (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one?
(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 472.59 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 146167093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).