4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one

C30H32FN7O2 — CID 169228152

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc12
InChIInChI=1S/C30H32FN7O2/c31-24-25(22-13-33-28(39)21-6-2-1-5-20(21)22)32-14-23-26(24)35-29(40-17-30-9-3-11-38(30)12-4-10-30)36-27(23)37-15-18-7-8-19(16-37)34-18/h1-2,5-6,13-14,18-19,34H,3-4,7-12,15-17H2,(H,33,39)/t18-,19+
InChIKeyIJNZGOVUVLEZQH-KDURUIRLSA-N
MW541.63 g/mol
LogP3.62
Rot. Bonds5

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one (PubChem CID 169228152) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one
PubChem CID169228152
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc12
InChIInChI=1S/C30H32FN7O2/c31-24-25(22-13-33-28(39)21-6-2-1-5-20(21)22)32-14-23-26(24)35-29(40-17-30-9-3-11-38(30)12-4-10-30)36-27(23)37-15-18-7-8-19(16-37)34-18/h1-2,5-6,13-14,18-19,34H,3-4,7-12,15-17H2,(H,33,39)/t18-,19+
InChIKeyIJNZGOVUVLEZQH-KDURUIRLSA-N
XLogP3.62
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521313
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177373450
2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-3-fluoroaniline
CID 164521777
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-ethylphenol
CID 164521909
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-[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]acetamide
CID 164521721
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethenyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645561
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline
CID 162766215
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 177373443
7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 175793797
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylphenol
CID 164521480
7-(2-cyclobutylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine;dihydrochloride
CID 164521465

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one (CID 169228152) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one is O=c1[nH]cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc12.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one?
The InChIKey is IJNZGOVUVLEZQH-KDURUIRLSA-N. The full InChI is InChI=1S/C30H32FN7O2/c31-24-25(22-13-33-28(39)21-6-2-1-5-20(21)22)32-14-23-26(24)35-29(40-17-30-9-3-11-38(30)12-4-10-30)36-27(23)37-15-18-7-8-19(16-37)34-18/h1-2,5-6,13-14,18-19,34H,3-4,7-12,15-17H2,(H,33,39)/t18-,19+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one has a molecular weight of 541.63 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 169228152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).