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

C32H32N6O3 — CID 177372722

IUPAC(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccccc1
InChIInChI=1S/C32H32N6O3/c39-32-29-14-5-4-13-28(29)30(35-38(32)22-23-9-2-1-3-10-23)25-11-8-12-27(21-25)41-20-7-6-19-40-26-17-15-24(16-18-26)31-33-36-37-34-31/h1-5,8-12,15-18,21,28-29H,6-7,13-14,19-20,22H2,(H,33,34,36,37)/t28-,29+/m0/s1
InChIKeyLZUKOEFMOZHNPF-URLMMPGGSA-N
MW548.65 g/mol
LogP5.43
Rot. Bonds11

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

(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372722) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID177372722
Molecular FormulaC32H32N6O3
Molecular Weight548.65 g/mol
Exact Mass548.25
IUPAC Name(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccccc1
InChIInChI=1S/C32H32N6O3/c39-32-29-14-5-4-13-28(29)30(35-38(32)22-23-9-2-1-3-10-23)25-11-8-12-27(21-25)41-20-7-6-19-40-26-17-15-24(16-18-26)31-33-36-37-34-31/h1-5,8-12,15-18,21,28-29H,6-7,13-14,19-20,22H2,(H,33,34,36,37)/t28-,29+/m0/s1
InChIKeyLZUKOEFMOZHNPF-URLMMPGGSA-N
XLogP5.43
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.43
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-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372722) is (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccccc1.
What is the InChIKey of (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is LZUKOEFMOZHNPF-URLMMPGGSA-N. The full InChI is InChI=1S/C32H32N6O3/c39-32-29-14-5-4-13-28(29)30(35-38(32)22-23-9-2-1-3-10-23)25-11-8-12-27(21-25)41-20-7-6-19-40-26-17-15-24(16-18-26)31-33-36-37-34-31/h1-5,8-12,15-18,21,28-29H,6-7,13-14,19-20,22H2,(H,33,34,36,37)/t28-,29+/m0/s1.
What are the key properties of (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 548.65 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).