1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine

C45H65N5 — CID 174354480

IUPAC1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine
SMILES[H]/N=C(/CCC1=CC(/N=C/C2C=C([C@@H]3CCCC(/C=C4\C=CCCC4C(N)CCC4CCCC[C@@H]4C)N3)C=CC2)C(C=C)C=C1)C1=CCCNC1
InChIInChI=1S/C45H65N5/c1-3-35-22-20-33(21-24-42(46)39-16-10-26-48-31-39)28-45(35)49-30-34-12-8-15-38(27-34)44-19-9-17-40(50-44)29-37-14-6-7-18-41(37)43(47)25-23-36-13-5-4-11-32(36)2/h3,6,8,14-16,20,22,27-30,32,34-36,40-41,43-46,48,50H,1,4-5,7,9-13,17-19,21,23-26,31,47H2,2H3/b37-29+,46-42-,49-30+/t32-,34?,35?,36?,40?,41?,43?,44-,45?/m0/s1
InChIKeyDXNVWTIFMHSALC-MYUWVBENSA-N
MW676.05 g/mol
LogP9.28
Rot. Bonds13

About 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine

1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine (PubChem CID 174354480) has the molecular formula C45H65N5 and a molecular weight of 676.05 g/mol. Its IUPAC name is 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine.

Molecular Properties

Compound Name1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine
PubChem CID174354480
Molecular FormulaC45H65N5
Molecular Weight676.05 g/mol
Exact Mass675.52
IUPAC Name1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine
SMILES[H]/N=C(/CCC1=CC(/N=C/C2C=C([C@@H]3CCCC(/C=C4\C=CCCC4C(N)CCC4CCCC[C@@H]4C)N3)C=CC2)C(C=C)C=C1)C1=CCCNC1
InChIInChI=1S/C45H65N5/c1-3-35-22-20-33(21-24-42(46)39-16-10-26-48-31-39)28-45(35)49-30-34-12-8-15-38(27-34)44-19-9-17-40(50-44)29-37-14-6-7-18-41(37)43(47)25-23-36-13-5-4-11-32(36)2/h3,6,8,14-16,20,22,27-30,32,34-36,40-41,43-46,48,50H,1,4-5,7,9-13,17-19,21,23-26,31,47H2,2H3/b37-29+,46-42-,49-30+/t32-,34?,35?,36?,40?,41?,43?,44-,45?/m0/s1
InChIKeyDXNVWTIFMHSALC-MYUWVBENSA-N
XLogP9.28
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine?
The IUPAC name of 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine (CID 174354480) is 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine.
What is the SMILES notation for 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine?
The canonical SMILES for 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine is [H]/N=C(/CCC1=CC(/N=C/C2C=C([C@@H]3CCCC(/C=C4\C=CCCC4C(N)CCC4CCCC[C@@H]4C)N3)C=CC2)C(C=C)C=C1)C1=CCCNC1.
What is the InChIKey of 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine?
The InChIKey is DXNVWTIFMHSALC-MYUWVBENSA-N. The full InChI is InChI=1S/C45H65N5/c1-3-35-22-20-33(21-24-42(46)39-16-10-26-48-31-39)28-45(35)49-30-34-12-8-15-38(27-34)44-19-9-17-40(50-44)29-37-14-6-7-18-41(37)43(47)25-23-36-13-5-4-11-32(36)2/h3,6,8,14-16,20,22,27-30,32,34-36,40-41,43-46,48,50H,1,4-5,7,9-13,17-19,21,23-26,31,47H2,2H3/b37-29+,46-42-,49-30+/t32-,34?,35?,36?,40?,41?,43?,44-,45?/m0/s1.
What are the key properties of 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine?
1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine has a molecular weight of 676.05 g/mol, XLogP of 9.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine is sourced from PubChem (CID 174354480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).