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

C31H36N6O3 — CID 177372724

IUPAC(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIInChI=1S/C31H36N6O3/c38-31-28-14-6-5-13-27(28)29(34-37(31)24-10-3-1-2-4-11-24)23-9-7-12-26(21-23)40-20-8-19-39-25-17-15-22(16-18-25)30-32-35-36-33-30/h5-7,9,12,15-18,21,24,27-28H,1-4,8,10-11,13-14,19-20H2,(H,32,33,35,36)/t27-,28+/m0/s1
InChIKeyWOOGKAPINCTBBR-WUFINQPMSA-N
MW540.67 g/mol
LogP5.57
Rot. Bonds9

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

(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372724) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID177372724
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIInChI=1S/C31H36N6O3/c38-31-28-14-6-5-13-27(28)29(34-37(31)24-10-3-1-2-4-11-24)23-9-7-12-26(21-23)40-20-8-19-39-25-17-15-22(16-18-25)30-32-35-36-33-30/h5-7,9,12,15-18,21,24,27-28H,1-4,8,10-11,13-14,19-20H2,(H,32,33,35,36)/t27-,28+/m0/s1
InChIKeyWOOGKAPINCTBBR-WUFINQPMSA-N
XLogP5.57
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372724) is (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is WOOGKAPINCTBBR-WUFINQPMSA-N. The full InChI is InChI=1S/C31H36N6O3/c38-31-28-14-6-5-13-27(28)29(34-37(31)24-10-3-1-2-4-11-24)23-9-7-12-26(21-23)40-20-8-19-39-25-17-15-22(16-18-25)30-32-35-36-33-30/h5-7,9,12,15-18,21,24,27-28H,1-4,8,10-11,13-14,19-20H2,(H,32,33,35,36)/t27-,28+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 540.67 g/mol, XLogP of 5.57, 9 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-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).