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

C25H36N4O4 — CID 155391220

IUPACtert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1
InChIInChI=1S/C25H36N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h12-14,19-21H,5-11,15-16H2,1-4H3/b17-12-
InChIKeyPYAONFKDFQLVKS-ATVHPVEESA-N
MW456.59 g/mol
LogP4.20
Rot. Bonds4

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

tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155391220) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155391220
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1
InChIInChI=1S/C25H36N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h12-14,19-21H,5-11,15-16H2,1-4H3/b17-12-
InChIKeyPYAONFKDFQLVKS-ATVHPVEESA-N
XLogP4.20
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155391220) is tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1CCC(=Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1.
What is the InChIKey of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PYAONFKDFQLVKS-ATVHPVEESA-N. The full InChI is InChI=1S/C25H36N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h12-14,19-21H,5-11,15-16H2,1-4H3/b17-12-.
What are the key properties of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155391220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).