(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C34H42N6O4 — CID 127025905

About (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 127025905) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 127025905
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn(C)n2)cc1
• InChI: InChI=1S/C34H42N6O4/c1-39-37-33(35-38-39)24-15-18-27(19-16-24)43-21-9-10-22-44-31-23-25(17-20-30(31)42-2)32-28-13-7-8-14-29(28)34(41)40(36-32)26-11-5-3-4-6-12-26/h7-8,15-20,23,26,28-29H,3-6,9-14,21-22H2,1-2H3/t28-,29+/m0/s1
• InChIKey: OKHIBGYAOMMETC-URLMMPGGSA-N
• XLogP: 5.98
• TPSA: 103.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 127025905) is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn(C)n2)cc1.

What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is OKHIBGYAOMMETC-URLMMPGGSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-39-37-33(35-38-39)24-15-18-27(19-16-24)43-21-9-10-22-44-31-23-25(17-20-30(31)42-2)32-28-13-7-8-14-29(28)34(41)40(36-32)26-11-5-3-4-6-12-26/h7-8,15-20,23,26,28-29H,3-6,9-14,21-22H2,1-2H3/t28-,29+/m0/s1.

What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 598.75 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 127025905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).