N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide

C33H35ClFN7O2 — CID 168679334

IUPACN-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide
SMILESO=CNC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
InChIInChI=1S/C33H35ClFN7O2/c34-26-7-2-5-20-4-1-6-24(27(20)26)29-28(35)30-25(15-37-29)31(41-16-21-8-9-22(17-41)38-21)40-32(39-30)44-18-33-11-3-13-42(33)23(10-12-33)14-36-19-43/h1-2,4-7,15,19,21-23,38H,3,8-14,16-18H2,(H,36,43)/t21?,22?,23-,33-/m1/s1
InChIKeyZIUPXUNGEBNKIR-HZNRWHEWSA-N
MW616.14 g/mol
LogP4.70
Rot. Bonds8

About N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide

N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide (PubChem CID 168679334) has the molecular formula C33H35ClFN7O2 and a molecular weight of 616.14 g/mol. Its IUPAC name is N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide
PubChem CID168679334
Molecular FormulaC33H35ClFN7O2
Molecular Weight616.14 g/mol
Exact Mass615.25
IUPAC NameN-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide
SMILESO=CNC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
InChIInChI=1S/C33H35ClFN7O2/c34-26-7-2-5-20-4-1-6-24(27(20)26)29-28(35)30-25(15-37-29)31(41-16-21-8-9-22(17-41)38-21)40-32(39-30)44-18-33-11-3-13-42(33)23(10-12-33)14-36-19-43/h1-2,4-7,15,19,21-23,38H,3,8-14,16-18H2,(H,36,43)/t21?,22?,23-,33-/m1/s1
InChIKeyZIUPXUNGEBNKIR-HZNRWHEWSA-N
XLogP4.70
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide with MolForge

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Related Compounds

N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide
CID 165162950
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(pyrazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162851
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 165163034
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551225
[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate
CID 167537362
3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine
CID 167554012
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170195238
[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
CID 164521850
methyl N-[[(3R,8R)-8-[[7-(8-chloro-6-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]carbamate
CID 156645562
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide?
The IUPAC name of N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide (CID 168679334) is N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide.
What is the SMILES notation for N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide?
The canonical SMILES for N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide is O=CNC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12.
What is the InChIKey of N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide?
The InChIKey is ZIUPXUNGEBNKIR-HZNRWHEWSA-N. The full InChI is InChI=1S/C33H35ClFN7O2/c34-26-7-2-5-20-4-1-6-24(27(20)26)29-28(35)30-25(15-37-29)31(41-16-21-8-9-22(17-41)38-21)40-32(39-30)44-18-33-11-3-13-42(33)23(10-12-33)14-36-19-43/h1-2,4-7,15,19,21-23,38H,3,8-14,16-18H2,(H,36,43)/t21?,22?,23-,33-/m1/s1.
What are the key properties of N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide?
N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide has a molecular weight of 616.14 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide is sourced from PubChem (CID 168679334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).