4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane

C45H60N6O7 — CID 156707537

IUPAC4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane
SMILESCC.CCCCN(C)/C=C(/c1ccc(OC2CCN(CC3CCN(C(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)CC2)c(OC)c1)c1ccncc1C=O
InChIInChI=1S/C43H54N6O7.C2H6/c1-5-6-18-46(2)28-36(35-11-17-44-26-33(35)29-50)31-7-10-39(40(25-31)55-4)56-34-14-19-47(20-15-34)27-30-12-21-48(22-13-30)42(52)32-8-9-38(54-3)37(24-32)49-23-16-41(51)45-43(49)53;1-2/h7-11,17,24-26,28-30,34H,5-6,12-16,18-23,27H2,1-4H3,(H,45,51,53);1-2H3/b36-28-;
InChIKeySOMZTDRXRHXPMK-OCFHSOKSSA-N
MW797.01 g/mol
LogP6.90
Rot. Bonds15

About 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane

4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane (PubChem CID 156707537) has the molecular formula C45H60N6O7 and a molecular weight of 797.01 g/mol. Its IUPAC name is 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane.

Molecular Properties

Compound Name4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane
PubChem CID156707537
Molecular FormulaC45H60N6O7
Molecular Weight797.01 g/mol
Exact Mass796.45
IUPAC Name4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane
SMILESCC.CCCCN(C)/C=C(/c1ccc(OC2CCN(CC3CCN(C(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)CC2)c(OC)c1)c1ccncc1C=O
InChIInChI=1S/C43H54N6O7.C2H6/c1-5-6-18-46(2)28-36(35-11-17-44-26-33(35)29-50)31-7-10-39(40(25-31)55-4)56-34-14-19-47(20-15-34)27-30-12-21-48(22-13-30)42(52)32-8-9-38(54-3)37(24-32)49-23-16-41(51)45-43(49)53;1-2/h7-11,17,24-26,28-30,34H,5-6,12-16,18-23,27H2,1-4H3,(H,45,51,53);1-2H3/b36-28-;
InChIKeySOMZTDRXRHXPMK-OCFHSOKSSA-N
XLogP6.90
TPSA133.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane?
The IUPAC name of 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane (CID 156707537) is 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane.
What is the SMILES notation for 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane?
The canonical SMILES for 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane is CC.CCCCN(C)/C=C(/c1ccc(OC2CCN(CC3CCN(C(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)CC2)c(OC)c1)c1ccncc1C=O.
What is the InChIKey of 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane?
The InChIKey is SOMZTDRXRHXPMK-OCFHSOKSSA-N. The full InChI is InChI=1S/C43H54N6O7.C2H6/c1-5-6-18-46(2)28-36(35-11-17-44-26-33(35)29-50)31-7-10-39(40(25-31)55-4)56-34-14-19-47(20-15-34)27-30-12-21-48(22-13-30)42(52)32-8-9-38(54-3)37(24-32)49-23-16-41(51)45-43(49)53;1-2/h7-11,17,24-26,28-30,34H,5-6,12-16,18-23,27H2,1-4H3,(H,45,51,53);1-2H3/b36-28-;.
What are the key properties of 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane?
4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane has a molecular weight of 797.01 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[butyl(methyl)amino]-1-[4-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-methoxyphenyl]ethenyl]pyridine-3-carbaldehyde;ethane is sourced from PubChem (CID 156707537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).