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

C29H37N3O3 — CID 138753642

IUPAC3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide
SMILESCCCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIInChI=1S/C29H37N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h9-10,15,17,20,23-25H,3-8,11-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyQBSSMBQSBXGATC-LOSJGSFVSA-N
MW475.63 g/mol
LogP4.81
Rot. Bonds6

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

3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide (PubChem CID 138753642) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide.

Molecular Properties

Compound Name3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide
PubChem CID138753642
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide
SMILESCCCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIInChI=1S/C29H37N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h9-10,15,17,20,23-25H,3-8,11-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyQBSSMBQSBXGATC-LOSJGSFVSA-N
XLogP4.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-N-butylprop-2-ynamide?
The IUPAC name of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide (CID 138753642) is 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-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]-N-butylprop-2-ynamide?
The canonical SMILES for 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide is CCCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC.
What is the InChIKey of 3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide?
The InChIKey is QBSSMBQSBXGATC-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h9-10,15,17,20,23-25H,3-8,11-14,19H2,1-2H3,(H,30,33)/t24-,25+/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]-N-butylprop-2-ynamide?
3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-butylprop-2-ynamide has a molecular weight of 475.63 g/mol, XLogP of 4.81, 6 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]-N-butylprop-2-ynamide is sourced from PubChem (CID 138753642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).