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

C32H38N6O3 — CID 177372720

IUPAC(4aS,8aR)-2-cycloheptyl-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)=NN1C1CCCCCC1
InChIInChI=1S/C32H38N6O3/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/h5-6,9-10,13,16-19,22,25,28-29H,1-4,7-8,11-12,14-15,20-21H2,(H,33,34,36,37)/t28-,29+/m0/s1
InChIKeyBNRPBVVUBLRPMJ-URLMMPGGSA-N
MW554.70 g/mol
LogP5.96
Rot. Bonds10

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

(4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372720) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-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-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID177372720
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC Name(4aS,8aR)-2-cycloheptyl-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)=NN1C1CCCCCC1
InChIInChI=1S/C32H38N6O3/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/h5-6,9-10,13,16-19,22,25,28-29H,1-4,7-8,11-12,14-15,20-21H2,(H,33,34,36,37)/t28-,29+/m0/s1
InChIKeyBNRPBVVUBLRPMJ-URLMMPGGSA-N
XLogP5.96
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.96
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-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372720) is (4aS,8aR)-2-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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)=NN1C1CCCCCC1.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is BNRPBVVUBLRPMJ-URLMMPGGSA-N. The full InChI is InChI=1S/C32H38N6O3/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/h5-6,9-10,13,16-19,22,25,28-29H,1-4,7-8,11-12,14-15,20-21H2,(H,33,34,36,37)/t28-,29+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 554.70 g/mol, XLogP of 5.96, 10 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-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).