4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C34H37FN6O2 — CID 171590863

IUPAC4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESC=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cc(O)cc5cccc(CC)c45)c(F)c3n2)C1
InChIInChI=1S/C34H37FN6O2/c1-3-21-6-4-7-22-12-25(42)13-26(28(21)22)30-29(35)31-27(15-36-30)32(40-17-23-8-9-24(18-40)37-23)39-33(38-31)43-19-34-10-5-11-41(34)16-20(2)14-34/h4,6-7,12-13,15,23-24,37,42H,2-3,5,8-11,14,16-19H2,1H3/t23-,24+,34?
InChIKeyNOEVFWIDCNNXBH-CPYIJSPHSA-N
MW580.71 g/mol
LogP5.37
Rot. Bonds6

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 171590863) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID171590863
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESC=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cc(O)cc5cccc(CC)c45)c(F)c3n2)C1
InChIInChI=1S/C34H37FN6O2/c1-3-21-6-4-7-22-12-25(42)13-26(28(21)22)30-29(35)31-27(15-36-30)32(40-17-23-8-9-24(18-40)37-23)39-33(38-31)43-19-34-10-5-11-41(34)16-20(2)14-34/h4,6-7,12-13,15,23-24,37,42H,2-3,5,8-11,14,16-19H2,1H3/t23-,24+,34?
InChIKeyNOEVFWIDCNNXBH-CPYIJSPHSA-N
XLogP5.37
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 171590863) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cc(O)cc5cccc(CC)c45)c(F)c3n2)C1.
What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is NOEVFWIDCNNXBH-CPYIJSPHSA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-3-21-6-4-7-22-12-25(42)13-26(28(21)22)30-29(35)31-27(15-36-30)32(40-17-23-8-9-24(18-40)37-23)39-33(38-31)43-19-34-10-5-11-41(34)16-20(2)14-34/h4,6-7,12-13,15,23-24,37,42H,2-3,5,8-11,14,16-19H2,1H3/t23-,24+,34?.
What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 580.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 171590863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).