3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C38H45N7O3 — CID 162766401

IUPAC3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CC[C@H](NC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4cc(-c5cc(O)cc6ccccc56)ccc24)C3)C1
InChIInChI=1S/C38H45N7O3/c1-42-17-12-27(21-42)39-37(47)45-28-9-10-29(45)23-43(22-28)35-32-11-8-26(33-20-30(46)18-25-6-2-3-7-31(25)33)19-34(32)40-36(41-35)48-24-38-13-4-15-44(38)16-5-14-38/h2-3,6-8,11,18-20,27-29,46H,4-5,9-10,12-17,21-24H2,1H3,(H,39,47)/t27-,28?,29?/m0/s1
InChIKeyCSGIUPPISWNTEO-VSPYUBNUSA-N
MW647.82 g/mol
LogP5.23
Rot. Bonds6

About 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 162766401) has the molecular formula C38H45N7O3 and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID162766401
Molecular FormulaC38H45N7O3
Molecular Weight647.82 g/mol
Exact Mass647.36
IUPAC Name3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CC[C@H](NC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4cc(-c5cc(O)cc6ccccc56)ccc24)C3)C1
InChIInChI=1S/C38H45N7O3/c1-42-17-12-27(21-42)39-37(47)45-28-9-10-29(45)23-43(22-28)35-32-11-8-26(33-20-30(46)18-25-6-2-3-7-31(25)33)19-34(32)40-36(41-35)48-24-38-13-4-15-44(38)16-5-14-38/h2-3,6-8,11,18-20,27-29,46H,4-5,9-10,12-17,21-24H2,1H3,(H,39,47)/t27-,28?,29?/m0/s1
InChIKeyCSGIUPPISWNTEO-VSPYUBNUSA-N
XLogP5.23
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

methyl 4-[(1R,5S)-3-[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]-4-oxobutanoate
CID 175854177
[3-[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]-[(3R)-pyrrolidin-3-yl]methanone
CID 162766659
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 162766139
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 167400223
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
1-[(1R,5S)-3-[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-pyrazol-1-ylpropan-1-one
CID 167400498
1-[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]-4-piperidin-1-ylbutan-1-one
CID 162766664
N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 162766465
1-[(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]octane-8-carbonyl]cyclopropane-1-sulfonamide
CID 167399810
2-[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]acetamide
CID 167400159
3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167400068
(5S)-5-[2-[(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]-2-oxoethyl]imidazolidine-2,4-dione
CID 167399905

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 162766401) is 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CC[C@H](NC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4cc(-c5cc(O)cc6ccccc56)ccc24)C3)C1.
What is the InChIKey of 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CSGIUPPISWNTEO-VSPYUBNUSA-N. The full InChI is InChI=1S/C38H45N7O3/c1-42-17-12-27(21-42)39-37(47)45-28-9-10-29(45)23-43(22-28)35-32-11-8-26(33-20-30(46)18-25-6-2-3-7-31(25)33)19-34(32)40-36(41-35)48-24-38-13-4-15-44(38)16-5-14-38/h2-3,6-8,11,18-20,27-29,46H,4-5,9-10,12-17,21-24H2,1H3,(H,39,47)/t27-,28?,29?/m0/s1.
What are the key properties of 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 162766401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).