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

C26H28N6O3 — CID 177372721

IUPAC(4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCN1N=C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H28N6O3/c1-32-26(33)23-10-3-2-9-22(23)24(29-32)19-7-6-8-21(17-19)35-16-5-4-15-34-20-13-11-18(12-14-20)25-27-30-31-28-25/h2-3,6-8,11-14,17,22-23H,4-5,9-10,15-16H2,1H3,(H,27,28,30,31)/t22-,23+/m0/s1
InChIKeyATGOHUNNEVBYOA-XZOQPEGZSA-N
MW472.55 g/mol
LogP3.86
Rot. Bonds9

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

(4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372721) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (4aS,8aR)-2-methyl-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-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID177372721
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCN1N=C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H28N6O3/c1-32-26(33)23-10-3-2-9-22(23)24(29-32)19-7-6-8-21(17-19)35-16-5-4-15-34-20-13-11-18(12-14-20)25-27-30-31-28-25/h2-3,6-8,11-14,17,22-23H,4-5,9-10,15-16H2,1H3,(H,27,28,30,31)/t22-,23+/m0/s1
InChIKeyATGOHUNNEVBYOA-XZOQPEGZSA-N
XLogP3.86
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.86
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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Related Compounds

Dnmt3A-IN-2
CID 71719394
Dnmt3A-IN-1
CID 71460703
5-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
CID 71460705
2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11071990
DNMT3A inhibitor 2
CID 73357099
(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
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1-methyltetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 127025906
(4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 177372720
(4aS,8aR)-2-benzyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 177372722
(4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 177372723
(4aS,8aR)-2-cycloheptyl-4-[3-[3-[4-(2H-tetrazol-5-yl)phenoxy]propoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 177372724
(4aS,8aR)-2-cycloheptyl-4-[3-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 177372725

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methyl-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-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372721) is (4aS,8aR)-2-methyl-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-methyl-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-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is CN1N=C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is ATGOHUNNEVBYOA-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-32-26(33)23-10-3-2-9-22(23)24(29-32)19-7-6-8-21(17-19)35-16-5-4-15-34-20-13-11-18(12-14-20)25-27-30-31-28-25/h2-3,6-8,11-14,17,22-23H,4-5,9-10,15-16H2,1H3,(H,27,28,30,31)/t22-,23+/m0/s1.
What are the key properties of (4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).