ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol

C42H59FN4O3 — CID 172596509

IUPACethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(CCC)C(C)C)nc(N3CCCC(C)(O)C3)c2\1.CC
InChIInChI=1S/C40H53FN4O3.C2H6/c1-10-14-27(23(4)5)21-48-39-43-36-25(8)33(31-20-28(46)19-26-15-16-32(41)29(11-2)34(26)31)37(42-24(6)7)30(12-3)35(36)38(44-39)45-18-13-17-40(9,47)22-45;1-2/h12,15-16,19-20,23-24,27,46-47H,10-11,13-14,17-18,21-22H2,1-9H3;1-2H3/b30-12-,42-37+;
InChIKeyJYPYTVYKLRGVGQ-OAUOFZRSSA-N
MW686.96 g/mol
LogP10.06
Rot. Bonds10

About ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol

ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 172596509) has the molecular formula C42H59FN4O3 and a molecular weight of 686.96 g/mol. Its IUPAC name is ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Nameethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID172596509
Molecular FormulaC42H59FN4O3
Molecular Weight686.96 g/mol
Exact Mass686.46
IUPAC Nameethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(CCC)C(C)C)nc(N3CCCC(C)(O)C3)c2\1.CC
InChIInChI=1S/C40H53FN4O3.C2H6/c1-10-14-27(23(4)5)21-48-39-43-36-25(8)33(31-20-28(46)19-26-15-16-32(41)29(11-2)34(26)31)37(42-24(6)7)30(12-3)35(36)38(44-39)45-18-13-17-40(9,47)22-45;1-2/h12,15-16,19-20,23-24,27,46-47H,10-11,13-14,17-18,21-22H2,1-9H3;1-2H3/b30-12-,42-37+;
InChIKeyJYPYTVYKLRGVGQ-OAUOFZRSSA-N
XLogP10.06
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.96
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane
CID 172596453
1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]piperidine-4-carbonitrile
CID 172596174
1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol
CID 172596132
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-[(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
cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol
CID 172596152
4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596444
4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane
CID 172596443
(Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596045
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175744919
2-amino-2-[[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]imino]-N,N-dimethylacetamide;methylphosphane
CID 172596017
1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174241374

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 172596509) is ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC(CCC)C(C)C)nc(N3CCCC(C)(O)C3)c2\1.CC.
What is the InChIKey of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is JYPYTVYKLRGVGQ-OAUOFZRSSA-N. The full InChI is InChI=1S/C40H53FN4O3.C2H6/c1-10-14-27(23(4)5)21-48-39-43-36-25(8)33(31-20-28(46)19-26-15-16-32(41)29(11-2)34(26)31)37(42-24(6)7)30(12-3)35(36)38(44-39)45-18-13-17-40(9,47)22-45;1-2/h12,15-16,19-20,23-24,27,46-47H,10-11,13-14,17-18,21-22H2,1-9H3;1-2H3/b30-12-,42-37+;.
What are the key properties of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?
ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 686.96 g/mol, XLogP of 10.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 172596509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).