(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one

C45H58N2O6 — CID 18770456

IUPAC(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)N1CCC(CCCC3CCN(C(=O)/C=C/C4=Cc5cc(OC)c(OC)cc5C4(C)C)CC3)CC1)=C2
InChIInChI=1S/C45H58N2O6/c1-44(2)34(24-32-26-38(50-5)40(52-7)28-36(32)44)12-14-42(48)46-20-16-30(17-21-46)10-9-11-31-18-22-47(23-19-31)43(49)15-13-35-25-33-27-39(51-6)41(53-8)29-37(33)45(35,3)4/h12-15,24-31H,9-11,16-23H2,1-8H3/b14-12+,15-13+
InChIKeyPDKHFICRJUQZNU-QUMQEAAQSA-N
MW722.97 g/mol
LogP8.53
Rot. Bonds12

About (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 18770456) has the molecular formula C45H58N2O6 and a molecular weight of 722.97 g/mol. Its IUPAC name is (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID18770456
Molecular FormulaC45H58N2O6
Molecular Weight722.97 g/mol
Exact Mass722.43
IUPAC Name(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)N1CCC(CCCC3CCN(C(=O)/C=C/C4=Cc5cc(OC)c(OC)cc5C4(C)C)CC3)CC1)=C2
InChIInChI=1S/C45H58N2O6/c1-44(2)34(24-32-26-38(50-5)40(52-7)28-36(32)44)12-14-42(48)46-20-16-30(17-21-46)10-9-11-31-18-22-47(23-19-31)43(49)15-13-35-25-33-27-39(51-6)41(53-8)29-37(33)45(35,3)4/h12-15,24-31H,9-11,16-23H2,1-8H3/b14-12+,15-13+
InChIKeyPDKHFICRJUQZNU-QUMQEAAQSA-N
XLogP8.53
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one (CID 18770456) is (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one is COc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)N1CCC(CCCC3CCN(C(=O)/C=C/C4=Cc5cc(OC)c(OC)cc5C4(C)C)CC3)CC1)=C2.
What is the InChIKey of (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PDKHFICRJUQZNU-QUMQEAAQSA-N. The full InChI is InChI=1S/C45H58N2O6/c1-44(2)34(24-32-26-38(50-5)40(52-7)28-36(32)44)12-14-42(48)46-20-16-30(17-21-46)10-9-11-31-18-22-47(23-19-31)43(49)15-13-35-25-33-27-39(51-6)41(53-8)29-37(33)45(35,3)4/h12-15,24-31H,9-11,16-23H2,1-8H3/b14-12+,15-13+.
What are the key properties of (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 722.97 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)-1-[4-[3-[1-[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 18770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).