(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C35H48N4O4 — CID 173201773

IUPAC(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=NOCC)c3ccccc3)cc1)CC2
InChIInChI=1S/C35H48N4O4/c1-3-5-22-39-32(40)30(25-34(42)18-10-7-11-19-34)36-33(41)35(39)20-23-38(24-21-35)26-27-14-16-29(17-15-27)31(37-43-4-2)28-12-8-6-9-13-28/h6,8-9,12-17,30,42H,3-5,7,10-11,18-26H2,1-2H3,(H,36,41)/t30-/m1/s1
InChIKeyCLQMMZVTMOPNGS-SSEXGKCCSA-N
MW588.79 g/mol
LogP5.02
Rot. Bonds11

About (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 173201773) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID173201773
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Name(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=NOCC)c3ccccc3)cc1)CC2
InChIInChI=1S/C35H48N4O4/c1-3-5-22-39-32(40)30(25-34(42)18-10-7-11-19-34)36-33(41)35(39)20-23-38(24-21-35)26-27-14-16-29(17-15-27)31(37-43-4-2)28-12-8-6-9-13-28/h6,8-9,12-17,30,42H,3-5,7,10-11,18-26H2,1-2H3,(H,36,41)/t30-/m1/s1
InChIKeyCLQMMZVTMOPNGS-SSEXGKCCSA-N
XLogP5.02
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 173201773) is (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=NOCC)c3ccccc3)cc1)CC2.
What is the InChIKey of (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is CLQMMZVTMOPNGS-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-3-5-22-39-32(40)30(25-34(42)18-10-7-11-19-34)36-33(41)35(39)20-23-38(24-21-35)26-27-14-16-29(17-15-27)31(37-43-4-2)28-12-8-6-9-13-28/h6,8-9,12-17,30,42H,3-5,7,10-11,18-26H2,1-2H3,(H,36,41)/t30-/m1/s1.
What are the key properties of (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 588.79 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-9-[[4-(N-ethoxy-C-phenylcarbonimidoyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 173201773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).