ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol

C43H53N3O6S — CID 142818170

IUPACethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol
SMILESCC.COC1=CC(N(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C2CCN(Cc3ccnc(-c4cc(O)c(S)c(OC)c4)c3)CC2)CC=C1
InChIInChI=1S/C41H47N3O6S.C2H6/c1-46-34-8-6-7-33(24-34)44(26-27-9-11-29(12-10-27)30-21-37(47-2)40(50-5)38(22-30)48-3)32-14-17-43(18-15-32)25-28-13-16-42-35(19-28)31-20-36(45)41(51)39(23-31)49-4;1-2/h6,8-13,16,19-24,32-33,45,51H,7,14-15,17-18,25-26H2,1-5H3;1-2H3
InChIKeyQNLPLVRWQFYVJR-UHFFFAOYSA-N
MW739.98 g/mol
LogP8.80
Rot. Bonds13

About ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol

ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol (PubChem CID 142818170) has the molecular formula C43H53N3O6S and a molecular weight of 739.98 g/mol. Its IUPAC name is ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol.

Molecular Properties

Compound Nameethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol
PubChem CID142818170
Molecular FormulaC43H53N3O6S
Molecular Weight739.98 g/mol
Exact Mass739.37
IUPAC Nameethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol
SMILESCC.COC1=CC(N(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C2CCN(Cc3ccnc(-c4cc(O)c(S)c(OC)c4)c3)CC2)CC=C1
InChIInChI=1S/C41H47N3O6S.C2H6/c1-46-34-8-6-7-33(24-34)44(26-27-9-11-29(12-10-27)30-21-37(47-2)40(50-5)38(22-30)48-3)32-14-17-43(18-15-32)25-28-13-16-42-35(19-28)31-20-36(45)41(51)39(23-31)49-4;1-2/h6,8-13,16,19-24,32-33,45,51H,7,14-15,17-18,25-26H2,1-5H3;1-2H3
InChIKeyQNLPLVRWQFYVJR-UHFFFAOYSA-N
XLogP8.80
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol?
The IUPAC name of ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol (CID 142818170) is ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol.
What is the SMILES notation for ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol?
The canonical SMILES for ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol is CC.COC1=CC(N(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C2CCN(Cc3ccnc(-c4cc(O)c(S)c(OC)c4)c3)CC2)CC=C1.
What is the InChIKey of ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol?
The InChIKey is QNLPLVRWQFYVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O6S.C2H6/c1-46-34-8-6-7-33(24-34)44(26-27-9-11-29(12-10-27)30-21-37(47-2)40(50-5)38(22-30)48-3)32-14-17-43(18-15-32)25-28-13-16-42-35(19-28)31-20-36(45)41(51)39(23-31)49-4;1-2/h6,8-13,16,19-24,32-33,45,51H,7,14-15,17-18,25-26H2,1-5H3;1-2H3.
What are the key properties of ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol?
ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol has a molecular weight of 739.98 g/mol, XLogP of 8.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-5-[4-[[4-[(3-methoxycyclohexa-2,4-dien-1-yl)-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]-2-sulfanylphenol is sourced from PubChem (CID 142818170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).