(4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C33H40N6O3 — CID 177372725

About (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372725) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 177372725
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
• InChI: InChI=1S/C33H40N6O3/c40-33-30-16-7-6-15-29(30)31(36-39(33)26-12-4-1-2-5-13-26)25-11-10-14-28(23-25)42-22-9-3-8-21-41-27-19-17-24(18-20-27)32-34-37-38-35-32/h6-7,10-11,14,17-20,23,26,29-30H,1-5,8-9,12-13,15-16,21-22H2,(H,34,35,37,38)/t29-,30+/m0/s1
• InChIKey: IIXXNCMPBJGUMQ-XZWHSSHBSA-N
• XLogP: 6.35
• TPSA: 105.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372725) is (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

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

The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1.

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

The InChIKey is IIXXNCMPBJGUMQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40N6O3/c40-33-30-16-7-6-15-29(30)31(36-39(33)26-12-4-1-2-5-13-26)25-11-10-14-28(23-25)42-22-9-3-8-21-41-27-19-17-24(18-20-27)32-34-37-38-35-32/h6-7,10-11,14,17-20,23,26,29-30H,1-5,8-9,12-13,15-16,21-22H2,(H,34,35,37,38)/t29-,30+/m0/s1.

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

(4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 568.72 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).