tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C34H45N5O3 — CID 167179570

IUPACtert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3nc(OCC45CCCN4CCC5)nc4c3CCN(Cc3ccccc3)C4)CC1CC2
InChIInChI=1S/C34H45N5O3/c1-33(2,3)42-32(40)39-26-11-12-27(39)20-25(19-26)30-28-13-18-37(21-24-9-5-4-6-10-24)22-29(28)35-31(36-30)41-23-34-14-7-16-38(34)17-8-15-34/h4-6,9-10,19,26-27H,7-8,11-18,20-23H2,1-3H3
InChIKeyRURHHZUEBMKTFX-UHFFFAOYSA-N
MW571.77 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 167179570) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID167179570
Molecular FormulaC34H45N5O3
Molecular Weight571.77 g/mol
Exact Mass571.35
IUPAC Nametert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3nc(OCC45CCCN4CCC5)nc4c3CCN(Cc3ccccc3)C4)CC1CC2
InChIInChI=1S/C34H45N5O3/c1-33(2,3)42-32(40)39-26-11-12-27(39)20-25(19-26)30-28-13-18-37(21-24-9-5-4-6-10-24)22-29(28)35-31(36-30)41-23-34-14-7-16-38(34)17-8-15-34/h4-6,9-10,19,26-27H,7-8,11-18,20-23H2,1-3H3
InChIKeyRURHHZUEBMKTFX-UHFFFAOYSA-N
XLogP5.60
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

(3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 25282836
tert-butyl 4-[7-benzyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134325831
tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340414
tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851262
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851394
tert-butyl 2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851748
tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155678982
tert-butyl (2S)-2-(cyanomethyl)-4-[18-fluoro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-diazatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-9-yl]piperazine-1-carboxylate
CID 155726655
Butyl 3-[8-fluoro-7-(2-fluorophenyl)-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 156117219
Tert-butyl 3-[8-fluoro-7-(2-fluorophenyl)-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 156125122
Tert-butyl 3-[7-(2-butan-2-ylphenyl)-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 156125275
Tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-propylphenyl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156125286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 167179570) is tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3nc(OCC45CCCN4CCC5)nc4c3CCN(Cc3ccccc3)C4)CC1CC2.
What is the InChIKey of tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is RURHHZUEBMKTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-33(2,3)42-32(40)39-26-11-12-27(39)20-25(19-26)30-28-13-18-37(21-24-9-5-4-6-10-24)22-29(28)35-31(36-30)41-23-34-14-7-16-38(34)17-8-15-34/h4-6,9-10,19,26-27H,7-8,11-18,20-23H2,1-3H3.
What are the key properties of tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 571.77 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 167179570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).