1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

C43H57FN4O3 — CID 172596219

IUPAC1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
SMILESCCCCCC(C)(CCCC)COc1nc(N2CCCC(O)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)c(C)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C43H57FN4O3/c1-8-11-13-19-43(7,18-12-9-2)25-51-42-46-39-27(5)36(33-23-31(50)22-29-16-17-35(44)32(10-3)37(29)33)40-34(21-26(4)28(6)45-40)38(39)41(47-42)48-20-14-15-30(49)24-48/h16-17,21-23,26,28,30,49-50H,8-15,18-20,24-25H2,1-7H3
InChIKeyDESMEDAJXCBRCQ-UHFFFAOYSA-N
MW696.95 g/mol
LogP8.72
Rot. Bonds13

About 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (PubChem CID 172596219) has the molecular formula C43H57FN4O3 and a molecular weight of 696.95 g/mol. Its IUPAC name is 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
PubChem CID172596219
Molecular FormulaC43H57FN4O3
Molecular Weight696.95 g/mol
Exact Mass696.44
IUPAC Name1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
SMILESCCCCCC(C)(CCCC)COc1nc(N2CCCC(O)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)c(C)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C43H57FN4O3/c1-8-11-13-19-43(7,18-12-9-2)25-51-42-46-39-27(5)36(33-23-31(50)22-29-16-17-35(44)32(10-3)37(29)33)40-34(21-26(4)28(6)45-40)38(39)41(47-42)48-20-14-15-30(49)24-48/h16-17,21-23,26,28,30,49-50H,8-15,18-20,24-25H2,1-7H3
InChIKeyDESMEDAJXCBRCQ-UHFFFAOYSA-N
XLogP8.72
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.95
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methylquinazolin-4-yl]piperidin-3-ol;methylphosphane
CID 172596412
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596423
(3R)-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]piperidin-3-ol
CID 167119885
(3S)-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]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 171099682
1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine
CID 172596468
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 176663234
4-[4-[3-(aminosulfanylmethyl)piperidin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120087
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170726608
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167120201

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?
The IUPAC name of 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (CID 172596219) is 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.
What is the SMILES notation for 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?
The canonical SMILES for 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is CCCCCC(C)(CCCC)COc1nc(N2CCCC(O)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)c(C)c2n1)=NC(C)C(C)C=3.
What is the InChIKey of 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?
The InChIKey is DESMEDAJXCBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57FN4O3/c1-8-11-13-19-43(7,18-12-9-2)25-51-42-46-39-27(5)36(33-23-31(50)22-29-16-17-35(44)32(10-3)37(29)33)40-34(21-26(4)28(6)45-40)38(39)41(47-42)48-20-14-15-30(49)24-48/h16-17,21-23,26,28,30,49-50H,8-15,18-20,24-25H2,1-7H3.
What are the key properties of 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?
1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol has a molecular weight of 696.95 g/mol, XLogP of 8.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is sourced from PubChem (CID 172596219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).