ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine

C46H63FN6 — CID 177338954

IUPACethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine
SMILESCC.CC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C2CCN(C3CCN(c4ccc(C(CCC=C)C(=C)NC)cc4)CC3)CC2)cc1)C1=CC(F)=CCC1
InChIInChI=1S/C42H51FN6.2C2H6/c1-4-5-9-39(30(2)46-3)33-12-14-36(15-13-33)48-25-20-37(21-26-48)47-23-18-32(19-24-47)31-10-16-38(17-11-31)49-27-22-40(44)42(49)29-41(45)34-7-6-8-35(43)28-34;2*1-2/h4,8,10-17,22,27-29,32,37,39,44-46H,1-2,5-7,9,18-21,23-26H2,3H3;2*1-2H3/b42-29+,44-40+,45-41-;;
InChIKeyIEFGZXLRMPZLBV-BYMDUBKGSA-N
MW719.05 g/mol
LogP11.20
Rot. Bonds12

About ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine

ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 177338954) has the molecular formula C46H63FN6 and a molecular weight of 719.05 g/mol. Its IUPAC name is ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

Compound Nameethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine
PubChem CID177338954
Molecular FormulaC46H63FN6
Molecular Weight719.05 g/mol
Exact Mass718.51
IUPAC Nameethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine
SMILESCC.CC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C2CCN(C3CCN(c4ccc(C(CCC=C)C(=C)NC)cc4)CC3)CC2)cc1)C1=CC(F)=CCC1
InChIInChI=1S/C42H51FN6.2C2H6/c1-4-5-9-39(30(2)46-3)33-12-14-36(15-13-33)48-25-20-37(21-26-48)47-23-18-32(19-24-47)31-10-16-38(17-11-31)49-27-22-40(44)42(49)29-41(45)34-7-6-8-35(43)28-34;2*1-2/h4,8,10-17,22,27-29,32,37,39,44-46H,1-2,5-7,9,18-21,23-26H2,3H3;2*1-2H3/b42-29+,44-40+,45-41-;;
InChIKeyIEFGZXLRMPZLBV-BYMDUBKGSA-N
XLogP11.20
TPSA69.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.05
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine with MolForge

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Related Compounds

2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177338792
(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane
CID 177339022
2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 177338956
2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
CID 177002991
1-(4-fluorophenyl)-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidine
CID 89357819
N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine
CID 142506286
N-methyl-1-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
CID 104973734
(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
CID 177002913
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide
CID 164923756
2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 167480600

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine?
The IUPAC name of ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine (CID 177338954) is ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine.
What is the SMILES notation for ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine?
The canonical SMILES for ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine is CC.CC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C2CCN(C3CCN(c4ccc(C(CCC=C)C(=C)NC)cc4)CC3)CC2)cc1)C1=CC(F)=CCC1.
What is the InChIKey of ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine?
The InChIKey is IEFGZXLRMPZLBV-BYMDUBKGSA-N. The full InChI is InChI=1S/C42H51FN6.2C2H6/c1-4-5-9-39(30(2)46-3)33-12-14-36(15-13-33)48-25-20-37(21-26-48)47-23-18-32(19-24-47)31-10-16-38(17-11-31)49-27-22-40(44)42(49)29-41(45)34-7-6-8-35(43)28-34;2*1-2/h4,8,10-17,22,27-29,32,37,39,44-46H,1-2,5-7,9,18-21,23-26H2,3H3;2*1-2H3/b42-29+,44-40+,45-41-;;.
What are the key properties of ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine?
ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine has a molecular weight of 719.05 g/mol, XLogP of 11.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine is sourced from PubChem (CID 177338954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).