(3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C38H45F2N5O4 — CID 176890196

About (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176890196) has the molecular formula C38H45F2N5O4 and a molecular weight of 673.81 g/mol. Its IUPAC name is (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176890196
• Molecular Formula: C38H45F2N5O4
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.34
• IUPAC Name: (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COCC5CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C38H45F2N5O4/c1-3-27-30(39)9-8-24-16-26(46)17-28(31(24)27)33-32(40)34-29(18-41-33)35(44-14-4-11-37(2,47)21-44)43-36(42-34)49-22-38-12-5-15-45(38)25(10-13-38)20-48-19-23-6-7-23/h8-9,16-18,23,25,46-47H,3-7,10-15,19-22H2,1-2H3/t25-,37+,38-/m0/s1
• InChIKey: JEBWOGISVGNVIU-XYCPSZEJSA-N
• XLogP: 6.54
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176890196) is (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COCC5CC5)CC6)nc4c3F)c12.

What is the InChIKey of (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is JEBWOGISVGNVIU-XYCPSZEJSA-N. The full InChI is InChI=1S/C38H45F2N5O4/c1-3-27-30(39)9-8-24-16-26(46)17-28(31(24)27)33-32(40)34-29(18-41-33)35(44-14-4-11-37(2,47)21-44)43-36(42-34)49-22-38-12-5-15-45(38)25(10-13-38)20-48-19-23-6-7-23/h8-9,16-18,23,25,46-47H,3-7,10-15,19-22H2,1-2H3/t25-,37+,38-/m0/s1.

What are the key properties of (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 673.81 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176890196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).