4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide

C34H47N5O4 — CID 69412173

IUPAC4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)Cc3ccccn3)cc1)CC2
InChIInChI=1S/C34H47N5O4/c1-3-4-20-39-32(42)29(30(40)26-10-6-5-7-11-26)36-33(43)34(39)17-21-38(22-18-34)23-25-13-15-27(16-14-25)31(41)37(2)24-28-12-8-9-19-35-28/h8-9,12-16,19,26,29-30,40H,3-7,10-11,17-18,20-24H2,1-2H3,(H,36,43)/t29-,30-/m1/s1
InChIKeyMQTIGVCYLFDQMC-LOYHVIPDSA-N
MW589.78 g/mol
LogP3.76
Rot. Bonds10

About 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide

4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 69412173) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID69412173
Molecular FormulaC34H47N5O4
Molecular Weight589.78 g/mol
Exact Mass589.36
IUPAC Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)Cc3ccccn3)cc1)CC2
InChIInChI=1S/C34H47N5O4/c1-3-4-20-39-32(42)29(30(40)26-10-6-5-7-11-26)36-33(43)34(39)17-21-38(22-18-34)23-25-13-15-27(16-14-25)31(41)37(2)24-28-12-8-9-19-35-28/h8-9,12-16,19,26,29-30,40H,3-7,10-11,17-18,20-24H2,1-2H3,(H,36,43)/t29-,30-/m1/s1
InChIKeyMQTIGVCYLFDQMC-LOYHVIPDSA-N
XLogP3.76
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.78
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide (CID 69412173) is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)Cc3ccccn3)cc1)CC2.
What is the InChIKey of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is MQTIGVCYLFDQMC-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-3-4-20-39-32(42)29(30(40)26-10-6-5-7-11-26)36-33(43)34(39)17-21-38(22-18-34)23-25-13-15-27(16-14-25)31(41)37(2)24-28-12-8-9-19-35-28/h8-9,12-16,19,26,29-30,40H,3-7,10-11,17-18,20-24H2,1-2H3,(H,36,43)/t29-,30-/m1/s1.
What are the key properties of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 589.78 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 69412173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).