6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

C35H39F2N5O3 — CID 167468618

IUPAC6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H39F2N5O3/c1-2-21-6-3-7-22-12-24(43)13-26(28(21)22)30-29(37)31-27(17-38-30)32(41-10-4-8-34(19-41)15-25(44)16-34)40-33(39-31)45-20-35-9-5-11-42(35)18-23(36)14-35/h3,6-7,12-13,17,23,25,43-44H,2,4-5,8-11,14-16,18-20H2,1H3/t23-,25?,34?,35+/m1/s1
InChIKeyYUXCCZUBAUIJSX-DPKSQUOKSA-N
MW615.73 g/mol
LogP5.95
Rot. Bonds6

About 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (PubChem CID 167468618) has the molecular formula C35H39F2N5O3 and a molecular weight of 615.73 g/mol. Its IUPAC name is 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

Molecular Properties

Compound Name6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
PubChem CID167468618
Molecular FormulaC35H39F2N5O3
Molecular Weight615.73 g/mol
Exact Mass615.30
IUPAC Name6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H39F2N5O3/c1-2-21-6-3-7-22-12-24(43)13-26(28(21)22)30-29(37)31-27(17-38-30)32(41-10-4-8-34(19-41)15-25(44)16-34)40-33(39-31)45-20-35-9-5-11-42(35)18-23(36)14-35/h3,6-7,12-13,17,23,25,43-44H,2,4-5,8-11,14-16,18-20H2,1H3/t23-,25?,34?,35+/m1/s1
InChIKeyYUXCCZUBAUIJSX-DPKSQUOKSA-N
XLogP5.95
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?
The IUPAC name of 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (CID 167468618) is 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.
What is the SMILES notation for 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?
The canonical SMILES for 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?
The InChIKey is YUXCCZUBAUIJSX-DPKSQUOKSA-N. The full InChI is InChI=1S/C35H39F2N5O3/c1-2-21-6-3-7-22-12-24(43)13-26(28(21)22)30-29(37)31-27(17-38-30)32(41-10-4-8-34(19-41)15-25(44)16-34)40-33(39-31)45-20-35-9-5-11-42(35)18-23(36)14-35/h3,6-7,12-13,17,23,25,43-44H,2,4-5,8-11,14-16,18-20H2,1H3/t23-,25?,34?,35+/m1/s1.
What are the key properties of 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?
6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol has a molecular weight of 615.73 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 167468618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).