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

C41H49FN6O2 — CID 172596174

IUPAC1-[(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
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC(C#N)CC3)c2\1
InChIInChI=1S/C41H49FN6O2/c1-6-25(4)44-38-31(8-3)36-37(26(5)34(38)32-22-29(49)21-28-11-12-33(42)30(7-2)35(28)32)45-40(46-39(36)47-19-13-27(23-43)14-20-47)50-24-41-15-9-17-48(41)18-10-16-41/h8,11-12,21-22,25,27,49H,6-7,9-10,13-20,24H2,1-5H3/b31-8-,44-38+
InChIKeyQFJNUGWYKRWEBX-CPPSQNHLSA-N
MW676.88 g/mol
LogP8.37
Rot. Bonds8

About 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

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 (PubChem CID 172596174) has the molecular formula C41H49FN6O2 and a molecular weight of 676.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID172596174
Molecular FormulaC41H49FN6O2
Molecular Weight676.88 g/mol
Exact Mass676.39
IUPAC Name1-[(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
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC(C#N)CC3)c2\1
InChIInChI=1S/C41H49FN6O2/c1-6-25(4)44-38-31(8-3)36-37(26(5)34(38)32-22-29(49)21-28-11-12-33(42)30(7-2)35(28)32)45-40(46-39(36)47-19-13-27(23-43)14-20-47)50-24-41-15-9-17-48(41)18-10-16-41/h8,11-12,21-22,25,27,49H,6-7,9-10,13-20,24H2,1-5H3/b31-8-,44-38+
InChIKeyQFJNUGWYKRWEBX-CPPSQNHLSA-N
XLogP8.37
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596432
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
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-[(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
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)-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
(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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC(C#N)CC3)c2\1.
What is the InChIKey of 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?
The InChIKey is QFJNUGWYKRWEBX-CPPSQNHLSA-N. The full InChI is InChI=1S/C41H49FN6O2/c1-6-25(4)44-38-31(8-3)36-37(26(5)34(38)32-22-29(49)21-28-11-12-33(42)30(7-2)35(28)32)45-40(46-39(36)47-19-13-27(23-43)14-20-47)50-24-41-15-9-17-48(41)18-10-16-41/h8,11-12,21-22,25,27,49H,6-7,9-10,13-20,24H2,1-5H3/b31-8-,44-38+.
What are the key properties of 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?
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 has a molecular weight of 676.88 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).