tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H45F3N6O3 — CID 170375444

IUPACtert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C34H45F3N6O3/c1-22-8-5-9-27(28(22)34(35,36)37)40-17-12-25-26(20-40)38-30(45-21-33-13-6-15-42(33)16-7-14-33)39-29(25)41-18-23-10-11-24(19-41)43(23)31(44)46-32(2,3)4/h5,8-9,23-24H,6-7,10-21H2,1-4H3
InChIKeyMSLJHYGOWOXBCA-UHFFFAOYSA-N
MW642.77 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170375444) has the molecular formula C34H45F3N6O3 and a molecular weight of 642.77 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170375444
Molecular FormulaC34H45F3N6O3
Molecular Weight642.77 g/mol
Exact Mass642.35
IUPAC Nametert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C34H45F3N6O3/c1-22-8-5-9-27(28(22)34(35,36)37)40-17-12-25-26(20-40)38-30(45-21-33-13-6-15-42(33)16-7-14-33)39-29(25)41-18-23-10-11-24(19-41)43(23)31(44)46-32(2,3)4/h5,8-9,23-24H,6-7,10-21H2,1-4H3
InChIKeyMSLJHYGOWOXBCA-UHFFFAOYSA-N
XLogP5.96
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223109
tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223524
tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223473
2-fluoro-1-[(2R)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 149072106
7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222977
tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222938
benzyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 163223301
benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165124286
tert-butyl (1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxy-3-methylphenyl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521849
tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223282
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
tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170375444) is tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cccc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C2)c1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MSLJHYGOWOXBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N6O3/c1-22-8-5-9-27(28(22)34(35,36)37)40-17-12-25-26(20-40)38-30(45-21-33-13-6-15-42(33)16-7-14-33)39-29(25)41-18-23-10-11-24(19-41)43(23)31(44)46-32(2,3)4/h5,8-9,23-24H,6-7,10-21H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 642.77 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170375444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).