1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol

C31H38FN7O2 — CID 162765969

IUPAC1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol
SMILESCc1cccc2c1N(c1ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c1F)CC(O)C2
InChIInChI=1S/C31H38FN7O2/c1-19-5-2-6-20-13-23(40)17-39(27(19)20)29-25(32)26-24(14-33-29)28(37-15-21-7-8-22(16-37)34-21)36-30(35-26)41-18-31-9-3-11-38(31)12-4-10-31/h2,5-6,14,21-23,34,40H,3-4,7-13,15-18H2,1H3
InChIKeyHLPHFLVHGWDFQD-UHFFFAOYSA-N
MW559.69 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol

1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol (PubChem CID 162765969) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol.

Molecular Properties

Compound Name1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol
PubChem CID162765969
Molecular FormulaC31H38FN7O2
Molecular Weight559.69 g/mol
Exact Mass559.31
IUPAC Name1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol
SMILESCc1cccc2c1N(c1ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c1F)CC(O)C2
InChIInChI=1S/C31H38FN7O2/c1-19-5-2-6-20-13-23(40)17-39(27(19)20)29-25(32)26-24(14-33-29)28(37-15-21-7-8-22(16-37)34-21)36-30(35-26)41-18-31-9-3-11-38(31)12-4-10-31/h2,5-6,14,21-23,34,40H,3-4,7-13,15-18H2,1H3
InChIKeyHLPHFLVHGWDFQD-UHFFFAOYSA-N
XLogP3.48
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol with MolForge

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Related Compounds

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
2-[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]pyrimidin-7-yl]-3-methylphenol
CID 164521926
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
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
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
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
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
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-[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]-5-ethynylnaphthalen-2-ol
CID 163322337
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol?
The IUPAC name of 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol (CID 162765969) is 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol.
What is the SMILES notation for 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol?
The canonical SMILES for 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol is Cc1cccc2c1N(c1ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c1F)CC(O)C2.
What is the InChIKey of 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol?
The InChIKey is HLPHFLVHGWDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-19-5-2-6-20-13-23(40)17-39(27(19)20)29-25(32)26-24(14-33-29)28(37-15-21-7-8-22(16-37)34-21)36-30(35-26)41-18-31-9-3-11-38(31)12-4-10-31/h2,5-6,14,21-23,34,40H,3-4,7-13,15-18H2,1H3.
What are the key properties of 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol?
1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol has a molecular weight of 559.69 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(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]-8-methyl-3,4-dihydro-2H-quinolin-3-ol is sourced from PubChem (CID 162765969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).