tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate

C27H29N3O4 — CID 144859786

IUPACtert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CC5CC(C4)N5C(=O)OC(C)(C)C)ccnc32)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-20-13-19(14-21(30)15-20)22-9-11-28-24-23(22)10-12-29(24)16-17-5-7-18(8-6-17)25(31)33-4/h5-13,20-21H,14-16H2,1-4H3
InChIKeyYOUMMCQSSJBZFH-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate

tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate (PubChem CID 144859786) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate
PubChem CID144859786
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CC5CC(C4)N5C(=O)OC(C)(C)C)ccnc32)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-20-13-19(14-21(30)15-20)22-9-11-28-24-23(22)10-12-29(24)16-17-5-7-18(8-6-17)25(31)33-4/h5-13,20-21H,14-16H2,1-4H3
InChIKeyYOUMMCQSSJBZFH-UHFFFAOYSA-N
XLogP5.04
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584776
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 123638775
methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 129128707
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate (CID 144859786) is tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate is COC(=O)c1ccc(Cn2ccc3c(C4=CC5CC(C4)N5C(=O)OC(C)(C)C)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate?
The InChIKey is YOUMMCQSSJBZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-20-13-19(14-21(30)15-20)22-9-11-28-24-23(22)10-12-29(24)16-17-5-7-18(8-6-17)25(31)33-4/h5-13,20-21H,14-16H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate?
tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate is sourced from PubChem (CID 144859786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).