(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

C29H33N3O4 — CID 146167190

IUPAC(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
SMILESO/N=C1/CCN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)CN12
InChIInChI=1S/C29H33N3O4/c33-30-28-16-17-31-26(22-34-19-23-10-4-1-5-11-23)29(36-21-25-14-8-3-9-15-25)27(18-32(28)31)35-20-24-12-6-2-7-13-24/h1-15,26-27,29,33H,16-22H2/b30-28-/t26-,27?,29-/m1/s1
InChIKeyNZTPFRUUULXRJW-BXUZETIASA-N
MW487.60 g/mol
LogP4.47
Rot. Bonds10

About (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

(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 (PubChem CID 146167190) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146167190
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(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
SMILESO/N=C1/CCN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)CN12
InChIInChI=1S/C29H33N3O4/c33-30-28-16-17-31-26(22-34-19-23-10-4-1-5-11-23)29(36-21-25-14-8-3-9-15-25)27(18-32(28)31)35-20-24-12-6-2-7-13-24/h1-15,26-27,29,33H,16-22H2/b30-28-/t26-,27?,29-/m1/s1
InChIKeyNZTPFRUUULXRJW-BXUZETIASA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O/N=C1/CCN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)CN12.
What is the InChIKey of (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?
The InChIKey is NZTPFRUUULXRJW-BXUZETIASA-N. The full InChI is InChI=1S/C29H33N3O4/c33-30-28-16-17-31-26(22-34-19-23-10-4-1-5-11-23)29(36-21-25-14-8-3-9-15-25)27(18-32(28)31)35-20-24-12-6-2-7-13-24/h1-15,26-27,29,33H,16-22H2/b30-28-/t26-,27?,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146167190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).