4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

C33H35ClFN5O2 — CID 167583654

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESCO[C@@H]1CN2CCC[C@]2(COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C33H35ClFN5O2/c1-41-23-14-33(11-4-12-40(33)18-23)19-42-32-37-30-25(31(38-32)39-16-20-9-10-21(13-20)17-39)15-36-29(28(30)35)24-7-2-5-22-6-3-8-26(34)27(22)24/h2-3,5-8,15,20-21,23H,4,9-14,16-19H2,1H3/t20?,21?,23-,33+/m0/s1
InChIKeyHMTOSAJRFZXREU-CBROZCBDSA-N
MW588.13 g/mol
LogP6.51
Rot. Bonds6

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167583654) has the molecular formula C33H35ClFN5O2 and a molecular weight of 588.13 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
PubChem CID167583654
Molecular FormulaC33H35ClFN5O2
Molecular Weight588.13 g/mol
Exact Mass587.25
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESCO[C@@H]1CN2CCC[C@]2(COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C33H35ClFN5O2/c1-41-23-14-33(11-4-12-40(33)18-23)19-42-32-37-30-25(31(38-32)39-16-20-9-10-21(13-20)17-39)15-36-29(28(30)35)24-7-2-5-22-6-3-8-26(34)27(22)24/h2-3,5-8,15,20-21,23H,4,9-14,16-19H2,1H3/t20?,21?,23-,33+/m0/s1
InChIKeyHMTOSAJRFZXREU-CBROZCBDSA-N
XLogP6.51
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521813
7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560471
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583875
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(1R,5R,6R)-6-methoxy-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 164521892
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-cyclopropylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 167576687
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551225
[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
CID 164521850
tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521367
[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate
CID 167537362
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167680565
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 165163034

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 167583654) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is CO[C@@H]1CN2CCC[C@]2(COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is HMTOSAJRFZXREU-CBROZCBDSA-N. The full InChI is InChI=1S/C33H35ClFN5O2/c1-41-23-14-33(11-4-12-40(33)18-23)19-42-32-37-30-25(31(38-32)39-16-20-9-10-21(13-20)17-39)15-36-29(28(30)35)24-7-2-5-22-6-3-8-26(34)27(22)24/h2-3,5-8,15,20-21,23H,4,9-14,16-19H2,1H3/t20?,21?,23-,33+/m0/s1.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 588.13 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167583654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).