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

C30H45N3O4 — CID 90907966

IUPAC3-[(3-amino-1-cyclohexylbutan-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(CC4CCCCC4)C(C)N)c(=O)c3=O)C2)c1
InChIInChI=1S/C30H45N3O4/c1-4-26(36-3)37-24-14-8-12-22(17-24)16-23-13-9-15-33(19-23)28-27(29(34)30(28)35)32-25(20(2)31)18-21-10-6-5-7-11-21/h8,12,14,17,20-21,23,25-26,32H,4-7,9-11,13,15-16,18-19,31H2,1-3H3
InChIKeyAGIGYFFBJNTEBL-UHFFFAOYSA-N
MW511.71 g/mol
LogP4.60
Rot. Bonds12

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

3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 90907966) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID90907966
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Name3-[(3-amino-1-cyclohexylbutan-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(CC4CCCCC4)C(C)N)c(=O)c3=O)C2)c1
InChIInChI=1S/C30H45N3O4/c1-4-26(36-3)37-24-14-8-12-22(17-24)16-23-13-9-15-33(19-23)28-27(29(34)30(28)35)32-25(20(2)31)18-21-10-6-5-7-11-21/h8,12,14,17,20-21,23,25-26,32H,4-7,9-11,13,15-16,18-19,31H2,1-3H3
InChIKeyAGIGYFFBJNTEBL-UHFFFAOYSA-N
XLogP4.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.60
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-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 90907966) is 3-[(3-amino-1-cyclohexylbutan-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-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-amino-1-cyclohexylbutan-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(CC4CCCCC4)C(C)N)c(=O)c3=O)C2)c1.
What is the InChIKey of 3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is AGIGYFFBJNTEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-4-26(36-3)37-24-14-8-12-22(17-24)16-23-13-9-15-33(19-23)28-27(29(34)30(28)35)32-25(20(2)31)18-21-10-6-5-7-11-21/h8,12,14,17,20-21,23,25-26,32H,4-7,9-11,13,15-16,18-19,31H2,1-3H3.
What are the key properties of 3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 511.71 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-1-cyclohexylbutan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90907966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).