(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C31H44Cl2N4O2 — CID 90665176

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3cccnc3)cc1)CC2.Cl.Cl
InChIInChI=1S/C31H42N4O2.2ClH/c1-2-3-18-35-29(36)28(21-24-8-5-4-6-9-24)33-30(37)31(35)15-19-34(20-16-31)23-25-11-13-26(14-12-25)27-10-7-17-32-22-27;;/h7,10-14,17,22,24,28H,2-6,8-9,15-16,18-21,23H2,1H3,(H,33,37);2*1H/t28-;;/m0../s1
InChIKeyUKWRIUVOIHQLQN-ZXVJYWQYSA-N
MW575.63 g/mol
LogP6.02
Rot. Bonds8

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 90665176) has the molecular formula C31H44Cl2N4O2 and a molecular weight of 575.63 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
PubChem CID90665176
Molecular FormulaC31H44Cl2N4O2
Molecular Weight575.63 g/mol
Exact Mass574.28
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3cccnc3)cc1)CC2.Cl.Cl
InChIInChI=1S/C31H42N4O2.2ClH/c1-2-3-18-35-29(36)28(21-24-8-5-4-6-9-24)33-30(37)31(35)15-19-34(20-16-31)23-25-11-13-26(14-12-25)27-10-7-17-32-22-27;;/h7,10-14,17,22,24,28H,2-6,8-9,15-16,18-21,23H2,1H3,(H,33,37);2*1H/t28-;;/m0../s1
InChIKeyUKWRIUVOIHQLQN-ZXVJYWQYSA-N
XLogP6.02
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 90665176) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3cccnc3)cc1)CC2.Cl.Cl.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The InChIKey is UKWRIUVOIHQLQN-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H42N4O2.2ClH/c1-2-3-18-35-29(36)28(21-24-8-5-4-6-9-24)33-30(37)31(35)15-19-34(20-16-31)23-25-11-13-26(14-12-25)27-10-7-17-32-22-27;;/h7,10-14,17,22,24,28H,2-6,8-9,15-16,18-21,23H2,1H3,(H,33,37);2*1H/t28-;;/m0../s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 575.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 90665176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).