4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C21H32N6O — CID 163222886

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESC1CN2CCCC2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCNC3)C1
InChIInChI=1S/C21H32N6O/c1-6-21(7-2-10-27(21)9-1)14-28-20-24-18-11-22-8-5-17(18)19(25-20)26-12-15-3-4-16(13-26)23-15/h15-16,22-23H,1-14H2
InChIKeyAOAGONPEPRFMBK-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.07
Rot. Bonds4

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 163222886) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID163222886
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESC1CN2CCCC2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCNC3)C1
InChIInChI=1S/C21H32N6O/c1-6-21(7-2-10-27(21)9-1)14-28-20-24-18-11-22-8-5-17(18)19(25-20)26-12-15-3-4-16(13-26)23-15/h15-16,22-23H,1-14H2
InChIKeyAOAGONPEPRFMBK-UHFFFAOYSA-N
XLogP1.07
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine with MolForge

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Related Compounds

3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 156405113
tert-butyl 3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156408287
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
(3R)-1-[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-methylpiperidin-3-ol
CID 164799143
tert-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]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167179640
tert-butyl 3-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167179805
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 163222886) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is C1CN2CCCC2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCNC3)C1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is AOAGONPEPRFMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-6-21(7-2-10-27(21)9-1)14-28-20-24-18-11-22-8-5-17(18)19(25-20)26-12-15-3-4-16(13-26)23-15/h15-16,22-23H,1-14H2.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 384.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).