tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H41ClN6O3 — CID 163222866

IUPACtert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC/C=C(Cl)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H41ClN6O3/c1-7-10-26(32)34-27(23-12-9-8-11-20(23)2)36-16-15-24-25(19-36)33-29(40-6)35-28(24)37-17-21-13-14-22(18-37)38(21)30(39)41-31(3,4)5/h8-12,21-22H,7,13-19H2,1-6H3/b26-10+,34-27+
InChIKeyKUJCZEPVKBUBBK-DYJSWUGSSA-N
MW581.16 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163222866) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163222866
Molecular FormulaC31H41ClN6O3
Molecular Weight581.16 g/mol
Exact Mass580.29
IUPAC Nametert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC/C=C(Cl)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H41ClN6O3/c1-7-10-26(32)34-27(23-12-9-8-11-20(23)2)36-16-15-24-25(19-36)33-29(40-6)35-28(24)37-17-21-13-14-22(18-37)38(21)30(39)41-31(3,4)5/h8-12,21-22H,7,13-19H2,1-6H3/b26-10+,34-27+
InChIKeyKUJCZEPVKBUBBK-DYJSWUGSSA-N
XLogP5.68
TPSA83.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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 (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223432
tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223039
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
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
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
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
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 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
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
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 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
tert-butyl (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170514836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163222866) is tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC/C=C(Cl)/N=C(\c1ccccc1C)N1CCc2c(nc(OC)nc2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KUJCZEPVKBUBBK-DYJSWUGSSA-N. The full InChI is InChI=1S/C31H41ClN6O3/c1-7-10-26(32)34-27(23-12-9-8-11-20(23)2)36-16-15-24-25(19-36)33-29(40-6)35-28(24)37-17-21-13-14-22(18-37)38(21)30(39)41-31(3,4)5/h8-12,21-22H,7,13-19H2,1-6H3/b26-10+,34-27+.
What are the key properties of tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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 581.16 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[(E)-N-[(Z)-1-chlorobut-1-enyl]-C-(2-methylphenyl)carbonimidoyl]-2-methoxy-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 163222866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).