(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile

C45H60N4O — CID 167021017

IUPAC(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(CC(C)(C)C)c1ccc(C)c(N(CC2CCO2)C(=C)CN2CCC(c3cccc(CC/C(CCC)=C4\C=CC(C#N)=CC4C)n3)CC2)c1
InChIInChI=1S/C45H60N4O/c1-9-11-37(42-19-15-36(29-46)26-33(42)3)17-18-40-12-10-13-43(47-40)38-20-23-48(24-21-38)30-35(5)49(31-41-22-25-50-41)44-27-39(16-14-32(44)2)34(4)28-45(6,7)8/h10,12-16,19,26-27,33,38,41H,4-5,9,11,17-18,20-25,28,30-31H2,1-3,6-8H3/b42-37+
InChIKeyHYYCBCHSCYWIBM-ABZNUIFFSA-N
MW673.00 g/mol
LogP10.51
Rot. Bonds14

About (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile

(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 167021017) has the molecular formula C45H60N4O and a molecular weight of 673.00 g/mol. Its IUPAC name is (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID167021017
Molecular FormulaC45H60N4O
Molecular Weight673.00 g/mol
Exact Mass672.48
IUPAC Name(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(CC(C)(C)C)c1ccc(C)c(N(CC2CCO2)C(=C)CN2CCC(c3cccc(CC/C(CCC)=C4\C=CC(C#N)=CC4C)n3)CC2)c1
InChIInChI=1S/C45H60N4O/c1-9-11-37(42-19-15-36(29-46)26-33(42)3)17-18-40-12-10-13-43(47-40)38-20-23-48(24-21-38)30-35(5)49(31-41-22-25-50-41)44-27-39(16-14-32(44)2)34(4)28-45(6,7)8/h10,12-16,19,26-27,33,38,41H,4-5,9,11,17-18,20-25,28,30-31H2,1-3,6-8H3/b42-37+
InChIKeyHYYCBCHSCYWIBM-ABZNUIFFSA-N
XLogP10.51
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile (CID 167021017) is (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile is C=C(CC(C)(C)C)c1ccc(C)c(N(CC2CCO2)C(=C)CN2CCC(c3cccc(CC/C(CCC)=C4\C=CC(C#N)=CC4C)n3)CC2)c1.
What is the InChIKey of (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HYYCBCHSCYWIBM-ABZNUIFFSA-N. The full InChI is InChI=1S/C45H60N4O/c1-9-11-37(42-19-15-36(29-46)26-33(42)3)17-18-40-12-10-13-43(47-40)38-20-23-48(24-21-38)30-35(5)49(31-41-22-25-50-41)44-27-39(16-14-32(44)2)34(4)28-45(6,7)8/h10,12-16,19,26-27,33,38,41H,4-5,9,11,17-18,20-25,28,30-31H2,1-3,6-8H3/b42-37+.
What are the key properties of (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile?
(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 673.00 g/mol, XLogP of 10.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 167021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).