1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol

C33H36F3N5O4 — CID 171767055

IUPAC1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F3N5O4/c1-2-22-25(35)5-4-19-12-21(43)13-23(26(19)22)28-27(36)29-24(15-37-28)30(40-10-7-33(44,17-42)8-11-40)39-31(38-29)45-18-32-6-3-9-41(32)16-20(34)14-32/h4-5,12-13,15,20,42-44H,2-3,6-11,14,16-18H2,1H3/t20-,32+/m1/s1
InChIKeyWHBWCKVXNMGNOR-CGKQSPDFSA-N
MW623.68 g/mol
LogP4.67
Rot. Bonds7

About 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol

1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol (PubChem CID 171767055) has the molecular formula C33H36F3N5O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol
PubChem CID171767055
Molecular FormulaC33H36F3N5O4
Molecular Weight623.68 g/mol
Exact Mass623.27
IUPAC Name1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F3N5O4/c1-2-22-25(35)5-4-19-12-21(43)13-23(26(19)22)28-27(36)29-24(15-37-28)30(40-10-7-33(44,17-42)8-11-40)39-31(38-29)45-18-32-6-3-9-41(32)16-20(34)14-32/h4-5,12-13,15,20,42-44H,2-3,6-11,14,16-18H2,1H3/t20-,32+/m1/s1
InChIKeyWHBWCKVXNMGNOR-CGKQSPDFSA-N
XLogP4.67
TPSA115.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol (CID 171767055) is 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol?
The InChIKey is WHBWCKVXNMGNOR-CGKQSPDFSA-N. The full InChI is InChI=1S/C33H36F3N5O4/c1-2-22-25(35)5-4-19-12-21(43)13-23(26(19)22)28-27(36)29-24(15-37-28)30(40-10-7-33(44,17-42)8-11-40)39-31(38-29)45-18-32-6-3-9-41(32)16-20(34)14-32/h4-5,12-13,15,20,42-44H,2-3,6-11,14,16-18H2,1H3/t20-,32+/m1/s1.
What are the key properties of 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol?
1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol has a molecular weight of 623.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(8-ethyl-7-fluoro-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]-4-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 171767055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).