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

C29H42FN3O4 — CID 91187569

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-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)c1F
InChIInChI=1S/C29H42FN3O4/c1-3-24(36-2)37-23-13-7-12-21(25(23)30)15-20-11-8-14-33(18-20)27-26(28(34)29(27)35)32-22(17-31)16-19-9-5-4-6-10-19/h7,12-13,19-20,22,24,32H,3-6,8-11,14-18,31H2,1-2H3
InChIKeyAKSKTTRSELXTEF-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.35
Rot. Bonds12

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

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 91187569) has the molecular formula C29H42FN3O4 and a molecular weight of 515.67 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-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-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID91187569
Molecular FormulaC29H42FN3O4
Molecular Weight515.67 g/mol
Exact Mass515.32
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-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)c1F
InChIInChI=1S/C29H42FN3O4/c1-3-24(36-2)37-23-13-7-12-21(25(23)30)15-20-11-8-14-33(18-20)27-26(28(34)29(27)35)32-22(17-31)16-19-9-5-4-6-10-19/h7,12-13,19-20,22,24,32H,3-6,8-11,14-18,31H2,1-2H3
InChIKeyAKSKTTRSELXTEF-UHFFFAOYSA-N
XLogP4.35
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-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-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 91187569) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-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-[[2-fluoro-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-[[2-fluoro-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)c1F.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is AKSKTTRSELXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O4/c1-3-24(36-2)37-23-13-7-12-21(25(23)30)15-20-11-8-14-33(18-20)27-26(28(34)29(27)35)32-22(17-31)16-19-9-5-4-6-10-19/h7,12-13,19-20,22,24,32H,3-6,8-11,14-18,31H2,1-2H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 515.67 g/mol, XLogP of 4.35, 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-[[2-fluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91187569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).