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

C33H51N3O4 — CID 90904780

IUPAC3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-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(CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3
InChIKeyRCOLLPIIITXXCV-UHFFFAOYSA-N
MW553.79 g/mol
LogP5.50
Rot. Bonds15

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

3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 90904780) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID90904780
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Name3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-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(CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3
InChIKeyRCOLLPIIITXXCV-UHFFFAOYSA-N
XLogP5.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 55.50
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-cyclohexyl-3-(2-methylpropylamino)propan-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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-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-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 90904780) is 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-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-cyclohexyl-3-(2-methylpropylamino)propan-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-cyclohexyl-3-(2-methylpropylamino)propan-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(CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1.
What is the InChIKey of 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is RCOLLPIIITXXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3.
What are the key properties of 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 553.79 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90904780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).