[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)

C50H48N10O4V2Y2-2 — CID 159880698

IUPAC[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)
SMILESC=CCOc1cc2c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c(C#N)cnc2cc1OC.C=CCOc1cc2ncc(C#N)c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c2cc1OC.[Y].[Y]
InChIInChI=1S/2C25H24N5O2.2V.2Y/c1-3-13-32-24-14-21-22(15-23(24)31-2)27-17-19(16-26)25(21)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;1-3-13-32-24-15-22-21(14-23(24)31-2)25(19(16-26)17-27-22)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;;;;/h2*3,5-8,14-15,17,28H,1,9-13H2,2H3;;;;/q2*-1;;;;
InChIKeyMHUFLLBGQALGAB-UHFFFAOYSA-N
MW1132.70 g/mol
LogP6.69
Rot. Bonds16

About [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)

[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) (PubChem CID 159880698) has the molecular formula C50H48N10O4V2Y2-2 and a molecular weight of 1132.70 g/mol. Its IUPAC name is [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium).

Molecular Properties

Compound Name[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)
PubChem CID159880698
Molecular FormulaC50H48N10O4V2Y2-2
Molecular Weight1132.70 g/mol
Exact Mass1132.09
IUPAC Name[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)
SMILESC=CCOc1cc2c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c(C#N)cnc2cc1OC.C=CCOc1cc2ncc(C#N)c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c2cc1OC.[Y].[Y]
InChIInChI=1S/2C25H24N5O2.2V.2Y/c1-3-13-32-24-14-21-22(15-23(24)31-2)27-17-19(16-26)25(21)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;1-3-13-32-24-15-22-21(14-23(24)31-2)25(19(16-26)17-27-22)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;;;;/h2*3,5-8,14-15,17,28H,1,9-13H2,2H3;;;;/q2*-1;;;;
InChIKeyMHUFLLBGQALGAB-UHFFFAOYSA-N
XLogP6.69
TPSA147.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.70
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) with MolForge

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Related Compounds

4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
4-[3-cyano-6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]-N-[4-(1H-indol-5-yloxy)phenyl]piperazine-1-carboxamide
CID 10210623
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10281928
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
CID 143371135
4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10118413
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385

Frequently Asked Questions

What is the IUPAC name of [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)?
The IUPAC name of [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) (CID 159880698) is [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium).
What is the SMILES notation for [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)?
The canonical SMILES for [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) is C=CCOc1cc2c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c(C#N)cnc2cc1OC.C=CCOc1cc2ncc(C#N)c(N3CCN(C(=[V])Nc4cc[c-]cc4)CC3)c2cc1OC.[Y].[Y].
What is the InChIKey of [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)?
The InChIKey is MHUFLLBGQALGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24N5O2.2V.2Y/c1-3-13-32-24-14-21-22(15-23(24)31-2)27-17-19(16-26)25(21)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;1-3-13-32-24-15-22-21(14-23(24)31-2)25(19(16-26)17-27-22)30-11-9-29(10-12-30)18-28-20-7-5-4-6-8-20;;;;/h2*3,5-8,14-15,17,28H,1,9-13H2,2H3;;;;/q2*-1;;;;.
What are the key properties of [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)?
[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) has a molecular weight of 1132.70 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium) is sourced from PubChem (CID 159880698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).