4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C33H40F2N6O — CID 163223008

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CC(F)C6)nc4N4C[C@H]5CC[C@@H](C4)N5)C3)c12
InChIInChI=1S/C33H40F2N6O/c1-2-25-27(35)10-7-21-5-3-6-29(30(21)25)39-14-11-26-28(19-39)37-32(38-31(26)40-17-23-8-9-24(18-40)36-23)42-20-33-12-4-13-41(33)16-22(34)15-33/h3,5-7,10,22-24,36H,2,4,8-9,11-20H2,1H3/t22?,23-,24+,33?
InChIKeyJCNVNNGNUVMIFU-WQGTXACLSA-N
MW574.72 g/mol
LogP4.79
Rot. Bonds6

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163223008) has the molecular formula C33H40F2N6O and a molecular weight of 574.72 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID163223008
Molecular FormulaC33H40F2N6O
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CC(F)C6)nc4N4C[C@H]5CC[C@@H](C4)N5)C3)c12
InChIInChI=1S/C33H40F2N6O/c1-2-25-27(35)10-7-21-5-3-6-29(30(21)25)39-14-11-26-28(19-39)37-32(38-31(26)40-17-23-8-9-24(18-40)36-23)42-20-33-12-4-13-41(33)16-22(34)15-33/h3,5-7,10,22-24,36H,2,4,8-9,11-20H2,1H3/t22?,23-,24+,33?
InChIKeyJCNVNNGNUVMIFU-WQGTXACLSA-N
XLogP4.79
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163223008) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CCc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CC(F)C6)nc4N4C[C@H]5CC[C@@H](C4)N5)C3)c12.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is JCNVNNGNUVMIFU-WQGTXACLSA-N. The full InChI is InChI=1S/C33H40F2N6O/c1-2-25-27(35)10-7-21-5-3-6-29(30(21)25)39-14-11-26-28(19-39)37-32(38-31(26)40-17-23-8-9-24(18-40)36-23)42-20-33-12-4-13-41(33)16-22(34)15-33/h3,5-7,10,22-24,36H,2,4,8-9,11-20H2,1H3/t22?,23-,24+,33?.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 574.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163223008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).