1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol

About 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol

1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol (PubChem CID 166550400) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name	1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol
PubChem CID	166550400
Molecular Formula	C31H29F2N5O2
Molecular Weight	541.60 g/mol
Exact Mass	541.23
IUPAC Name	1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol
SMILES	C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CCC(C)(O)CC5)nc4c3F)c12
InChI	InChI=1S/C31H29F2N5O2/c1-3-21-24(32)10-7-18-5-4-6-22(25(18)21)27-26(33)28-23(15-34-27)29(38-16-19-8-9-20(17-38)40-19)36-30(35-28)37-13-11-31(2,39)12-14-37/h1,4-7,10,15,19-20,39H,8-9,11-14,16-17H2,2H3/t19-,20+
InChIKey	CTQBMJSSAPXMQC-BGYRXZFFSA-N
XLogP	4.82
TPSA	74.61 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol (CID 166550400) is 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CCC(C)(O)CC5)nc4c3F)c12.

What is the InChIKey of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

The InChIKey is CTQBMJSSAPXMQC-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-3-21-24(32)10-7-18-5-4-6-22(25(18)21)27-26(33)28-23(15-34-27)29(38-16-19-8-9-20(17-38)40-19)36-30(35-28)37-13-11-31(2,39)12-14-37/h1,4-7,10,15,19-20,39H,8-9,11-14,16-17H2,2H3/t19-,20+.

What are the key properties of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol?

1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol has a molecular weight of 541.60 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 166550400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).