tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate

C42H50N6O9 — CID 118597386

IUPACtert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)n2)ccc1OCCOC
InChIInChI=1S/C42H50N6O9/c1-9-36(49)44-32-19-26(11-12-33(32)56-18-17-52-5)38-43-15-13-30(46-38)31-22-28-37(45-31)42(14-10-16-47(24-42)40(51)57-41(2,3)4)25-48(39(28)50)23-29-34(54-7)20-27(53-6)21-35(29)55-8/h9,11-13,15,19-22,45H,1,10,14,16-18,23-25H2,2-8H3,(H,44,49)
InChIKeyGIKZCVLHHDNHFY-UHFFFAOYSA-N
MW782.90 g/mol
LogP6.24
Rot. Bonds13

About tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate

tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate (PubChem CID 118597386) has the molecular formula C42H50N6O9 and a molecular weight of 782.90 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
PubChem CID118597386
Molecular FormulaC42H50N6O9
Molecular Weight782.90 g/mol
Exact Mass782.36
IUPAC Nametert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)n2)ccc1OCCOC
InChIInChI=1S/C42H50N6O9/c1-9-36(49)44-32-19-26(11-12-33(32)56-18-17-52-5)38-43-15-13-30(46-38)31-22-28-37(45-31)42(14-10-16-47(24-42)40(51)57-41(2,3)4)25-48(39(28)50)23-29-34(54-7)20-27(53-6)21-35(29)55-8/h9,11-13,15,19-22,45H,1,10,14,16-18,23-25H2,2-8H3,(H,44,49)
InChIKeyGIKZCVLHHDNHFY-UHFFFAOYSA-N
XLogP6.24
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate (CID 118597386) is tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate is C=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)n2)ccc1OCCOC.
What is the InChIKey of tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The InChIKey is GIKZCVLHHDNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O9/c1-9-36(49)44-32-19-26(11-12-33(32)56-18-17-52-5)38-43-15-13-30(46-38)31-22-28-37(45-31)42(14-10-16-47(24-42)40(51)57-41(2,3)4)25-48(39(28)50)23-29-34(54-7)20-27(53-6)21-35(29)55-8/h9,11-13,15,19-22,45H,1,10,14,16-18,23-25H2,2-8H3,(H,44,49).
What are the key properties of tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate has a molecular weight of 782.90 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(2-methoxyethoxy)-3-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118597386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).