(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C38H44FN7O3 — CID 167399854

IUPAC(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)NC2CN3CCC2CC3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C38H44FN7O3/c1-43-14-4-6-27(43)22-49-37-41-35-31(11-10-30(34(35)39)32-18-28(47)17-24-5-2-3-7-29(24)32)36(42-37)45-19-25-8-9-26(20-45)46(25)38(48)40-33-21-44-15-12-23(33)13-16-44/h2-3,5,7,10-11,17-18,23,25-27,33,47H,4,6,8-9,12-16,19-22H2,1H3,(H,40,48)/t25-,26+,27?,33?
InChIKeyROBGBEPUYLBEHL-VJSPBUOKSA-N
MW665.81 g/mol
LogP5.22
Rot. Bonds6

About (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 167399854) has the molecular formula C38H44FN7O3 and a molecular weight of 665.81 g/mol. Its IUPAC name is (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID167399854
Molecular FormulaC38H44FN7O3
Molecular Weight665.81 g/mol
Exact Mass665.35
IUPAC Name(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)NC2CN3CCC2CC3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C38H44FN7O3/c1-43-14-4-6-27(43)22-49-37-41-35-31(11-10-30(34(35)39)32-18-28(47)17-24-5-2-3-7-29(24)32)36(42-37)45-19-25-8-9-26(20-45)46(25)38(48)40-33-21-44-15-12-23(33)13-16-44/h2-3,5,7,10-11,17-18,23,25-27,33,47H,4,6,8-9,12-16,19-22H2,1H3,(H,40,48)/t25-,26+,27?,33?
InChIKeyROBGBEPUYLBEHL-VJSPBUOKSA-N
XLogP5.22
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 162766236
[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 167400081
2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide
CID 162765968
3-[(1R,5S)-3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 167400022
4-[4-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683507
methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
CID 167400331
5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 162765942
3-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanoic acid
CID 167400147
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878662
benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167400139
4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157455

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 167399854) is (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)NC2CN3CCC2CC3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is ROBGBEPUYLBEHL-VJSPBUOKSA-N. The full InChI is InChI=1S/C38H44FN7O3/c1-43-14-4-6-27(43)22-49-37-41-35-31(11-10-30(34(35)39)32-18-28(47)17-24-5-2-3-7-29(24)32)36(42-37)45-19-25-8-9-26(20-45)46(25)38(48)40-33-21-44-15-12-23(33)13-16-44/h2-3,5,7,10-11,17-18,23,25-27,33,47H,4,6,8-9,12-16,19-22H2,1H3,(H,40,48)/t25-,26+,27?,33?.
What are the key properties of (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 665.81 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 167399854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).