2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C25H36N4O4 — CID 155391149

IUPAC2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3C(C(C)(C)C)N(C(=O)O)C4)nc2)CC1
InChIInChI=1S/C25H36N4O4/c1-5-33-22(30)18-8-6-16(7-9-18)12-17-13-26-23(27-14-17)29-19-10-11-20(29)21(25(2,3)4)28(15-19)24(31)32/h12-14,18-21H,5-11,15H2,1-4H3,(H,31,32)/b16-12-
InChIKeyHRCCPJQMWOFKGZ-VBKFSLOCSA-N
MW456.59 g/mol
LogP4.36
Rot. Bonds4

About 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 155391149) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID155391149
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3C(C(C)(C)C)N(C(=O)O)C4)nc2)CC1
InChIInChI=1S/C25H36N4O4/c1-5-33-22(30)18-8-6-16(7-9-18)12-17-13-26-23(27-14-17)29-19-10-11-20(29)21(25(2,3)4)28(15-19)24(31)32/h12-14,18-21H,5-11,15H2,1-4H3,(H,31,32)/b16-12-
InChIKeyHRCCPJQMWOFKGZ-VBKFSLOCSA-N
XLogP4.36
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 155391149) is 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3C(C(C)(C)C)N(C(=O)O)C4)nc2)CC1.
What is the InChIKey of 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is HRCCPJQMWOFKGZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-5-33-22(30)18-8-6-16(7-9-18)12-17-13-26-23(27-14-17)29-19-10-11-20(29)21(25(2,3)4)28(15-19)24(31)32/h12-14,18-21H,5-11,15H2,1-4H3,(H,31,32)/b16-12-.
What are the key properties of 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 155391149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).