(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C28H33N3O3 — CID 127042266

IUPAC(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1ccccn1
InChIInChI=1S/C28H33N3O3/c1-33-25-16-15-20(18-26(25)34-19-21-10-8-9-17-29-21)27-23-13-6-7-14-24(23)28(32)31(30-27)22-11-4-2-3-5-12-22/h6-10,15-18,22-24H,2-5,11-14,19H2,1H3/t23-,24+/m0/s1
InChIKeyQFGXZOQAQQYZCG-BJKOFHAPSA-N
MW459.59 g/mol
LogP5.52
Rot. Bonds6

About (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 127042266) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID127042266
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1ccccn1
InChIInChI=1S/C28H33N3O3/c1-33-25-16-15-20(18-26(25)34-19-21-10-8-9-17-29-21)27-23-13-6-7-14-24(23)28(32)31(30-27)22-11-4-2-3-5-12-22/h6-10,15-18,22-24H,2-5,11-14,19H2,1H3/t23-,24+/m0/s1
InChIKeyQFGXZOQAQQYZCG-BJKOFHAPSA-N
XLogP5.52
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 127042266) is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCc1ccccn1.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is QFGXZOQAQQYZCG-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-25-16-15-20(18-26(25)34-19-21-10-8-9-17-29-21)27-23-13-6-7-14-24(23)28(32)31(30-27)22-11-4-2-3-5-12-22/h6-10,15-18,22-24H,2-5,11-14,19H2,1H3/t23-,24+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 459.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 127042266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).