(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C34H48ClN3O3 — CID 142674134

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(C[C@H](Cc1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C34H47N3O3.ClH/c1-2-3-21-37-32(39)30(31(38)28-17-11-6-12-18-28)35-33(40)34(37)19-22-36(23-20-34)25-29(27-15-9-5-10-16-27)24-26-13-7-4-8-14-26;/h4-5,7-10,13-16,28-31,38H,2-3,6,11-12,17-25H2,1H3,(H,35,40);1H/t29-,30+,31+;/m0./s1
InChIKeyKQDMDNGVCUSBBB-QLIHSIHUSA-N
MW582.23 g/mol
LogP5.34
Rot. Bonds10

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 142674134) has the molecular formula C34H48ClN3O3 and a molecular weight of 582.23 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID142674134
Molecular FormulaC34H48ClN3O3
Molecular Weight582.23 g/mol
Exact Mass581.34
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(C[C@H](Cc1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C34H47N3O3.ClH/c1-2-3-21-37-32(39)30(31(38)28-17-11-6-12-18-28)35-33(40)34(37)19-22-36(23-20-34)25-29(27-15-9-5-10-16-27)24-26-13-7-4-8-14-26;/h4-5,7-10,13-16,28-31,38H,2-3,6,11-12,17-25H2,1H3,(H,35,40);1H/t29-,30+,31+;/m0./s1
InChIKeyKQDMDNGVCUSBBB-QLIHSIHUSA-N
XLogP5.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.23
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 142674134) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(C[C@H](Cc1ccccc1)c1ccccc1)CC2.Cl.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is KQDMDNGVCUSBBB-QLIHSIHUSA-N. The full InChI is InChI=1S/C34H47N3O3.ClH/c1-2-3-21-37-32(39)30(31(38)28-17-11-6-12-18-28)35-33(40)34(37)19-22-36(23-20-34)25-29(27-15-9-5-10-16-27)24-26-13-7-4-8-14-26;/h4-5,7-10,13-16,28-31,38H,2-3,6,11-12,17-25H2,1H3,(H,35,40);1H/t29-,30+,31+;/m0./s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 582.23 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 142674134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).