4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C32H38BrN5O — CID 167179723

IUPAC4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESBrc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12
InChIInChI=1S/C32H38BrN5O/c33-26-7-1-5-21-6-2-8-28(29(21)26)37-16-11-25-27(19-37)35-31(39-20-32-12-3-14-38(32)15-4-13-32)36-30(25)22-17-23-9-10-24(18-22)34-23/h1-2,5-8,22-24,34H,3-4,9-20H2/t22?,23-,24+
InChIKeyJCTODIZXXCOOAX-CWAQXLGLSA-N
MW588.59 g/mol
LogP5.96
Rot. Bonds5

About 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167179723) has the molecular formula C32H38BrN5O and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID167179723
Molecular FormulaC32H38BrN5O
Molecular Weight588.59 g/mol
Exact Mass587.23
IUPAC Name4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESBrc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12
InChIInChI=1S/C32H38BrN5O/c33-26-7-1-5-21-6-2-8-28(29(21)26)37-16-11-25-27(19-37)35-31(39-20-32-12-3-14-38(32)15-4-13-32)36-30(25)22-17-23-9-10-24(18-22)34-23/h1-2,5-8,22-24,34H,3-4,9-20H2/t22?,23-,24+
InChIKeyJCTODIZXXCOOAX-CWAQXLGLSA-N
XLogP5.96
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179754
4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol
CID 167179728
4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179693
4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167179650
4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 167179726
7-(8-chloro-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223003
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179623
benzyl 3-[7-(8-bromonaphthalen-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 165124286
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223023
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222786

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167179723) is 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Brc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12.
What is the InChIKey of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is JCTODIZXXCOOAX-CWAQXLGLSA-N. The full InChI is InChI=1S/C32H38BrN5O/c33-26-7-1-5-21-6-2-8-28(29(21)26)37-16-11-25-27(19-37)35-31(39-20-32-12-3-14-38(32)15-4-13-32)36-30(25)22-17-23-9-10-24(18-22)34-23/h1-2,5-8,22-24,34H,3-4,9-20H2/t22?,23-,24+.
What are the key properties of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 588.59 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167179723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).