3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide

C25H29N3O3 — CID 138753179

IUPAC3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIInChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
InChIKeyYALZXZYFCQHHIY-LEWJYISDSA-N
MW419.53 g/mol
LogP3.38
Rot. Bonds3

About 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide

3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide (PubChem CID 138753179) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide
PubChem CID138753179
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIInChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
InChIKeyYALZXZYFCQHHIY-LEWJYISDSA-N
XLogP3.38
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-2-cyclopentyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70120964
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 127041035
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
CID 10983306
(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69489908
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 70123107
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101133937
2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 11271957
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11071990
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 91547374
2-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10095588

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide?
The IUPAC name of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide (CID 138753179) is 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide.
What is the SMILES notation for 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide?
The canonical SMILES for 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide is COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O.
What is the InChIKey of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide?
The InChIKey is YALZXZYFCQHHIY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1.
What are the key properties of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide?
3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide has a molecular weight of 419.53 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide is sourced from PubChem (CID 138753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).