4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol

C33H34FN5O2 — CID 168785731

IUPAC4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol
SMILESCc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc3c2n1C1C2CNC1C2
InChIInChI=1S/C33H34FN5O2/c1-17-11-24-32(39(17)31-20-13-26(31)35-15-20)25-16-36-29(23-14-21(40)12-19-7-4-5-8-22(19)23)28(34)30(25)37-33(24)41-18(2)27-9-6-10-38(27)3/h4-5,7-8,11-12,14,16,18,20,26-27,31,35,40H,6,9-10,13,15H2,1-3H3/t18-,20?,26?,27-,31?/m0/s1
InChIKeyUKTKQTSCHKGQRX-OJTBJXJCSA-N
MW551.67 g/mol
LogP5.95
Rot. Bonds5

About 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol

4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol (PubChem CID 168785731) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol
PubChem CID168785731
Molecular FormulaC33H34FN5O2
Molecular Weight551.67 g/mol
Exact Mass551.27
IUPAC Name4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol
SMILESCc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc3c2n1C1C2CNC1C2
InChIInChI=1S/C33H34FN5O2/c1-17-11-24-32(39(17)31-20-13-26(31)35-15-20)25-16-36-29(23-14-21(40)12-19-7-4-5-8-22(19)23)28(34)30(25)37-33(24)41-18(2)27-9-6-10-38(27)3/h4-5,7-8,11-12,14,16,18,20,26-27,31,35,40H,6,9-10,13,15H2,1-3H3/t18-,20?,26?,27-,31?/m0/s1
InChIKeyUKTKQTSCHKGQRX-OJTBJXJCSA-N
XLogP5.95
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol (CID 168785731) is 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol is Cc1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc3c2n1C1C2CNC1C2.
What is the InChIKey of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol?
The InChIKey is UKTKQTSCHKGQRX-OJTBJXJCSA-N. The full InChI is InChI=1S/C33H34FN5O2/c1-17-11-24-32(39(17)31-20-13-26(31)35-15-20)25-16-36-29(23-14-21(40)12-19-7-4-5-8-22(19)23)28(34)30(25)37-33(24)41-18(2)27-9-6-10-38(27)3/h4-5,7-8,11-12,14,16,18,20,26-27,31,35,40H,6,9-10,13,15H2,1-3H3/t18-,20?,26?,27-,31?/m0/s1.
What are the key properties of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol?
4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol has a molecular weight of 551.67 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 168785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).