3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

C22H35N5O — CID 163222788

IUPAC3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCc1nc(OCC23CCCN2CCC3)nc(N2CC3CCC(C2)N3)c1CC
InChIInChI=1S/C22H35N5O/c1-3-18-19(4-2)24-21(28-15-22-9-5-11-27(22)12-6-10-22)25-20(18)26-13-16-7-8-17(14-26)23-16/h16-17,23H,3-15H2,1-2H3
InChIKeyMHMCPKJMYLCWDB-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.55
Rot. Bonds6

About 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 163222788) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID163222788
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCc1nc(OCC23CCCN2CCC3)nc(N2CC3CCC(C2)N3)c1CC
InChIInChI=1S/C22H35N5O/c1-3-18-19(4-2)24-21(28-15-22-9-5-11-27(22)12-6-10-22)25-20(18)26-13-16-7-8-17(14-26)23-16/h16-17,23H,3-15H2,1-2H3
InChIKeyMHMCPKJMYLCWDB-UHFFFAOYSA-N
XLogP2.55
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222785
lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
CID 163222787
Lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222822
tert-butyl (1S,5R)-3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223019
Tert-butyl 3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223387
tert-butyl (1S,5R)-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223433
(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
CID 167294472
butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169751080
(1R,5S)-3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 169751082
tert-butyl (1S,5S)-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169751145
(1R,5S)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 169751223
(1R,5S)-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 169751274

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (CID 163222788) is 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is CCc1nc(OCC23CCCN2CCC3)nc(N2CC3CCC(C2)N3)c1CC.
What is the InChIKey of 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MHMCPKJMYLCWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-18-19(4-2)24-21(28-15-22-9-5-11-27(22)12-6-10-22)25-20(18)26-13-16-7-8-17(14-26)23-16/h16-17,23H,3-15H2,1-2H3.
What are the key properties of 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 385.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 163222788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).