6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide

C34H51N5O4 — CID 146223253

IUPAC6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCCCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NC/C(C)=C(/C=C(/C)NC=O)OC
InChIInChI=1S/C34H51N5O4/c1-7-28-30(39(8-2)26-12-10-9-11-13-26)20-32-29(19-27(43-32)22-38-16-14-37(5)15-17-38)33(28)34(41)35-21-24(3)31(42-6)18-25(4)36-23-40/h18-20,23,26H,7-17,21-22H2,1-6H3,(H,35,41)(H,36,40)/b25-18-,31-24-
InChIKeyFIEBHHBVGITHIE-YTWGJQNBSA-N
MW593.81 g/mol
LogP5.20
Rot. Bonds13

About 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide

6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (PubChem CID 146223253) has the molecular formula C34H51N5O4 and a molecular weight of 593.81 g/mol. Its IUPAC name is 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
PubChem CID146223253
Molecular FormulaC34H51N5O4
Molecular Weight593.81 g/mol
Exact Mass593.39
IUPAC Name6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCCCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NC/C(C)=C(/C=C(/C)NC=O)OC
InChIInChI=1S/C34H51N5O4/c1-7-28-30(39(8-2)26-12-10-9-11-13-26)20-32-29(19-27(43-32)22-38-16-14-37(5)15-17-38)33(28)34(41)35-21-24(3)31(42-6)18-25(4)36-23-40/h18-20,23,26H,7-17,21-22H2,1-6H3,(H,35,41)(H,36,40)/b25-18-,31-24-
InChIKeyFIEBHHBVGITHIE-YTWGJQNBSA-N
XLogP5.20
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (CID 146223253) is 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide is CCc1c(N(CC)C2CCCCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NC/C(C)=C(/C=C(/C)NC=O)OC.
What is the InChIKey of 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The InChIKey is FIEBHHBVGITHIE-YTWGJQNBSA-N. The full InChI is InChI=1S/C34H51N5O4/c1-7-28-30(39(8-2)26-12-10-9-11-13-26)20-32-29(19-27(43-32)22-38-16-14-37(5)15-17-38)33(28)34(41)35-21-24(3)31(42-6)18-25(4)36-23-40/h18-20,23,26H,7-17,21-22H2,1-6H3,(H,35,41)(H,36,40)/b25-18-,31-24-.
What are the key properties of 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide has a molecular weight of 593.81 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 146223253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).