1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C34H49N7O3S — CID 178004257

IUPAC1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC(C)(C)Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12
InChIInChI=1S/C34H49N7O3S/c1-34(2,23-25-7-5-8-29(21-25)45(44)40-18-13-28(35)14-19-40)24-39-16-11-26(12-17-39)27-9-10-30-31(22-27)38(4)37-32(30)41(15-6-20-42)33(43)36-3/h5,7-10,20-22,26,28H,6,11-19,23-24,35H2,1-4H3,(H,36,43)
InChIKeyUZHJCNZILGMJMK-UHFFFAOYSA-N
MW635.88 g/mol
LogP4.20
Rot. Bonds11

About 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 178004257) has the molecular formula C34H49N7O3S and a molecular weight of 635.88 g/mol. Its IUPAC name is 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

Compound Name1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
PubChem CID178004257
Molecular FormulaC34H49N7O3S
Molecular Weight635.88 g/mol
Exact Mass635.36
IUPAC Name1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC(C)(C)Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12
InChIInChI=1S/C34H49N7O3S/c1-34(2,23-25-7-5-8-29(21-25)45(44)40-18-13-28(35)14-19-40)24-39-16-11-26(12-17-39)27-9-10-30-31(22-27)38(4)37-32(30)41(15-6-20-42)33(43)36-3/h5,7-10,20-22,26,28H,6,11-19,23-24,35H2,1-4H3,(H,36,43)
InChIKeyUZHJCNZILGMJMK-UHFFFAOYSA-N
XLogP4.20
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The IUPAC name of 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 178004257) is 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.
What is the SMILES notation for 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The canonical SMILES for 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC(C)(C)Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12.
What is the InChIKey of 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The InChIKey is UZHJCNZILGMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O3S/c1-34(2,23-25-7-5-8-29(21-25)45(44)40-18-13-28(35)14-19-40)24-39-16-11-26(12-17-39)27-9-10-30-31(22-27)38(4)37-32(30)41(15-6-20-42)33(43)36-3/h5,7-10,20-22,26,28H,6,11-19,23-24,35H2,1-4H3,(H,36,43).
What are the key properties of 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 635.88 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 178004257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).