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

C32H36N6O3 — CID 177372726

IUPAC(4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OC/C=C\COc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIInChI=1S/C32H36N6O3/c39-32-29-15-6-5-14-28(29)30(35-38(32)25-11-3-1-2-4-12-25)24-10-9-13-27(22-24)41-21-8-7-20-40-26-18-16-23(17-19-26)31-33-36-37-34-31/h5-10,13,16-19,22,25,28-29H,1-4,11-12,14-15,20-21H2,(H,33,34,36,37)/b8-7-/t28-,29+/m0/s1
InChIKeyUGGPIPXIWDQRBE-HTRAZSPESA-N
MW552.68 g/mol
LogP5.73
Rot. Bonds9

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

(4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372726) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID177372726
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name(4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OC/C=C\COc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIInChI=1S/C32H36N6O3/c39-32-29-15-6-5-14-28(29)30(35-38(32)25-11-3-1-2-4-12-25)24-10-9-13-27(22-24)41-21-8-7-20-40-26-18-16-23(17-19-26)31-33-36-37-34-31/h5-10,13,16-19,22,25,28-29H,1-4,11-12,14-15,20-21H2,(H,33,34,36,37)/b8-7-/t28-,29+/m0/s1
InChIKeyUGGPIPXIWDQRBE-HTRAZSPESA-N
XLogP5.73
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372726) is (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OC/C=C\COc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is UGGPIPXIWDQRBE-HTRAZSPESA-N. The full InChI is InChI=1S/C32H36N6O3/c39-32-29-15-6-5-14-28(29)30(35-38(32)25-11-3-1-2-4-12-25)24-10-9-13-27(22-24)41-21-8-7-20-40-26-18-16-23(17-19-26)31-33-36-37-34-31/h5-10,13,16-19,22,25,28-29H,1-4,11-12,14-15,20-21H2,(H,33,34,36,37)/b8-7-/t28-,29+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-[3-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 552.68 g/mol, XLogP of 5.73, 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-[(Z)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).