3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C29H43N3O4 — CID 90758373

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1cccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C29H43N3O4/c1-3-25(35-2)36-24-13-7-11-21(17-24)15-22-12-8-14-32(19-22)27-26(28(33)29(27)34)31-23(18-30)16-20-9-5-4-6-10-20/h7,11,13,17,20,22-23,25,31H,3-6,8-10,12,14-16,18-19,30H2,1-2H3
InChIKeyWBXPMNAJPZXWDT-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.21
Rot. Bonds12

About 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 90758373) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID90758373
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1cccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C29H43N3O4/c1-3-25(35-2)36-24-13-7-11-21(17-24)15-22-12-8-14-32(19-22)27-26(28(33)29(27)34)31-23(18-30)16-20-9-5-4-6-10-20/h7,11,13,17,20,22-23,25,31H,3-6,8-10,12,14-16,18-19,30H2,1-2H3
InChIKeyWBXPMNAJPZXWDT-UHFFFAOYSA-N
XLogP4.21
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 91187569
CID 91187569
CID 91470447
CID 91470447
CID 23051905
CID 23051905
CID 23051910
CID 23051910
CID 89590349
CID 89590349
CID 89590351
CID 89590351
CID 90876252
CID 90876252
CID 90904780
CID 90904780
CID 90907966
CID 90907966
CID 91102729
CID 91102729
CID 91226451
CID 91226451
CID 91272841
CID 91272841

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 90758373) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CCC(OC)Oc1cccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is WBXPMNAJPZXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-3-25(35-2)36-24-13-7-11-21(17-24)15-22-12-8-14-32(19-22)27-26(28(33)29(27)34)31-23(18-30)16-20-9-5-4-6-10-20/h7,11,13,17,20,22-23,25,31H,3-6,8-10,12,14-16,18-19,30H2,1-2H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 497.68 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90758373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).