tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H44N6O3 — CID 167546239

IUPACtert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2C)c2ccccc2c1
InChIInChI=1S/C36H44N6O3/c1-22-16-24-10-7-8-12-28(24)29(17-22)31-23(2)32-30(18-37-31)33(39-34(38-32)44-21-27-11-9-15-40(27)6)41-19-25-13-14-26(20-41)42(25)35(43)45-36(3,4)5/h7-8,10,12,16-18,25-27H,9,11,13-15,19-21H2,1-6H3/t25?,26?,27-/m0/s1
InChIKeyFLNIIVPJUGXFLB-RCSZBHJWSA-N
MW608.79 g/mol
LogP6.52
Rot. Bonds5

About tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167546239) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167546239
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Nametert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2C)c2ccccc2c1
InChIInChI=1S/C36H44N6O3/c1-22-16-24-10-7-8-12-28(24)29(17-22)31-23(2)32-30(18-37-31)33(39-34(38-32)44-21-27-11-9-15-40(27)6)41-19-25-13-14-26(20-41)42(25)35(43)45-36(3,4)5/h7-8,10,12,16-18,25-27H,9,11,13-15,19-21H2,1-6H3/t25?,26?,27-/m0/s1
InChIKeyFLNIIVPJUGXFLB-RCSZBHJWSA-N
XLogP6.52
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521535
tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170193452
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 165123692
tert-butyl 3-[7-(3-dimethylphosphorylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176801186
tert-butyl 4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155233295
tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170375344
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560799
[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 167400081
tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041398
tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223522
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175943150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167546239) is tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2C)c2ccccc2c1.
What is the InChIKey of tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FLNIIVPJUGXFLB-RCSZBHJWSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-22-16-24-10-7-8-12-28(24)29(17-22)31-23(2)32-30(18-37-31)33(39-34(38-32)44-21-27-11-9-15-40(27)6)41-19-25-13-14-26(20-41)42(25)35(43)45-36(3,4)5/h7-8,10,12,16-18,25-27H,9,11,13-15,19-21H2,1-6H3/t25?,26?,27-/m0/s1.
What are the key properties of tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 608.79 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167546239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).