(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine

C42H65FN2 — CID 143334470

IUPAC(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine
SMILESC=CC(C(C)C)C(C)(NC(CC(C)/C=C(C)\C=C/CC)C(=C)C)C1=C(CC)CN(C(=C)CC/C2=C(F)/C=C\CC=CC2C)CC1
InChIInChI=1S/C42H65FN2/c1-13-16-20-32(8)27-33(9)28-41(31(6)7)44-42(12,38(15-3)30(4)5)39-25-26-45(29-36(39)14-2)35(11)23-24-37-34(10)21-18-17-19-22-40(37)43/h15-16,18-22,27,30,33-34,38,41,44H,3,6,11,13-14,17,23-26,28-29H2,1-2,4-5,7-10,12H3/b20-16-,21-18?,22-19-,32-27-,40-37+
InChIKeyPXRFXXINEQXMEL-OJNZNFJASA-N
MW616.99 g/mol
LogP11.76
Rot. Bonds17

About (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine

(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine (PubChem CID 143334470) has the molecular formula C42H65FN2 and a molecular weight of 616.99 g/mol. Its IUPAC name is (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine.

Molecular Properties

Compound Name(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine
PubChem CID143334470
Molecular FormulaC42H65FN2
Molecular Weight616.99 g/mol
Exact Mass616.51
IUPAC Name(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine
SMILESC=CC(C(C)C)C(C)(NC(CC(C)/C=C(C)\C=C/CC)C(=C)C)C1=C(CC)CN(C(=C)CC/C2=C(F)/C=C\CC=CC2C)CC1
InChIInChI=1S/C42H65FN2/c1-13-16-20-32(8)27-33(9)28-41(31(6)7)44-42(12,38(15-3)30(4)5)39-25-26-45(29-36(39)14-2)35(11)23-24-37-34(10)21-18-17-19-22-40(37)43/h15-16,18-22,27,30,33-34,38,41,44H,3,6,11,13-14,17,23-26,28-29H2,1-2,4-5,7-10,12H3/b20-16-,21-18?,22-19-,32-27-,40-37+
InChIKeyPXRFXXINEQXMEL-OJNZNFJASA-N
XLogP11.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.99
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine?
The IUPAC name of (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine (CID 143334470) is (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine.
What is the SMILES notation for (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine?
The canonical SMILES for (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine is C=CC(C(C)C)C(C)(NC(CC(C)/C=C(C)\C=C/CC)C(=C)C)C1=C(CC)CN(C(=C)CC/C2=C(F)/C=C\CC=CC2C)CC1.
What is the InChIKey of (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine?
The InChIKey is PXRFXXINEQXMEL-OJNZNFJASA-N. The full InChI is InChI=1S/C42H65FN2/c1-13-16-20-32(8)27-33(9)28-41(31(6)7)44-42(12,38(15-3)30(4)5)39-25-26-45(29-36(39)14-2)35(11)23-24-37-34(10)21-18-17-19-22-40(37)43/h15-16,18-22,27,30,33-34,38,41,44H,3,6,11,13-14,17,23-26,28-29H2,1-2,4-5,7-10,12H3/b20-16-,21-18?,22-19-,32-27-,40-37+.
What are the key properties of (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine?
(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine has a molecular weight of 616.99 g/mol, XLogP of 11.76, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine is sourced from PubChem (CID 143334470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).