N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide

C23H33N5O3 — CID 31638966

IUPACN-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCCn1nc(C(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H33N5O3/c1-5-11-28-21(30)18-10-7-6-9-17(18)20(25-28)22(31)27-13-8-12-26(14-15-27)16-19(29)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,29)
InChIKeyOPQUNHSSABCVBP-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.87
Rot. Bonds5

About N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 31638966) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID31638966
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCCn1nc(C(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H33N5O3/c1-5-11-28-21(30)18-10-7-6-9-17(18)20(25-28)22(31)27-13-8-12-26(14-15-27)16-19(29)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,29)
InChIKeyOPQUNHSSABCVBP-UHFFFAOYSA-N
XLogP1.87
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-propylphthalazin-1-one
CID 35366950
4-oxo-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327076
4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 24567052
N-tert-butyl-2-[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 9078759
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 31638966) is N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide is CCCn1nc(C(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c2ccccc2c1=O.
What is the InChIKey of N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is OPQUNHSSABCVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-11-28-21(30)18-10-7-6-9-17(18)20(25-28)22(31)27-13-8-12-26(14-15-27)16-19(29)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,29).
What are the key properties of N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 31638966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).