2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

C30H35N5O2 — CID 121439027

IUPAC2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
SMILESCC(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1
InChIInChI=1S/C30H35N5O2/c1-20(36)32-25-14-8-21(9-15-25)18-28(37)33-27-19-26(22-6-3-2-4-7-22)29(35-34-27)23-10-12-24(13-11-23)30(31)16-5-17-30/h2-4,6-7,10-13,19,21,25H,5,8-9,14-18,31H2,1H3,(H,32,36)(H,33,34,37)
InChIKeyLVTBUWRVEGDSBO-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.17
Rot. Bonds7

About 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (PubChem CID 121439027) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
PubChem CID121439027
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
SMILESCC(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1
InChIInChI=1S/C30H35N5O2/c1-20(36)32-25-14-8-21(9-15-25)18-28(37)33-27-19-26(22-6-3-2-4-7-22)29(35-34-27)23-10-12-24(13-11-23)30(31)16-5-17-30/h2-4,6-7,10-13,19,21,25H,5,8-9,14-18,31H2,1H3,(H,32,36)(H,33,34,37)
InChIKeyLVTBUWRVEGDSBO-UHFFFAOYSA-N
XLogP5.17
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The IUPAC name of 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (CID 121439027) is 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.
What is the SMILES notation for 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The canonical SMILES for 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is CC(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1.
What is the InChIKey of 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The InChIKey is LVTBUWRVEGDSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-20(36)32-25-14-8-21(9-15-25)18-28(37)33-27-19-26(22-6-3-2-4-7-22)29(35-34-27)23-10-12-24(13-11-23)30(31)16-5-17-30/h2-4,6-7,10-13,19,21,25H,5,8-9,14-18,31H2,1H3,(H,32,36)(H,33,34,37).
What are the key properties of 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidocyclohexyl)-N-[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is sourced from PubChem (CID 121439027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).