(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane

C25H33N3O — CID 171556107

IUPAC(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane
SMILESC=C(/C=C(C)\C(=C/C)c1cc2cnc3nccc3c2c[nH]1)C(O)CCC.CCC
InChIInChI=1S/C22H25N3O.C3H8/c1-5-7-21(26)15(4)10-14(3)17(6-2)20-11-16-12-25-22-18(8-9-23-22)19(16)13-24-20;1-3-2/h6,8-13,21,24,26H,4-5,7H2,1-3H3;3H2,1-2H3/b14-10-,17-6+;
InChIKeyVKWMAFYTAOZGQX-HIYQHKGUSA-N
MW391.56 g/mol
LogP6.59
Rot. Bonds6

About (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane

(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane (PubChem CID 171556107) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane.

Molecular Properties

Compound Name(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane
PubChem CID171556107
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane
SMILESC=C(/C=C(C)\C(=C/C)c1cc2cnc3nccc3c2c[nH]1)C(O)CCC.CCC
InChIInChI=1S/C22H25N3O.C3H8/c1-5-7-21(26)15(4)10-14(3)17(6-2)20-11-16-12-25-22-18(8-9-23-22)19(16)13-24-20;1-3-2/h6,8-13,21,24,26H,4-5,7H2,1-3H3;3H2,1-2H3/b14-10-,17-6+;
InChIKeyVKWMAFYTAOZGQX-HIYQHKGUSA-N
XLogP6.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane?
The IUPAC name of (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane (CID 171556107) is (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane.
What is the SMILES notation for (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane?
The canonical SMILES for (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane is C=C(/C=C(C)\C(=C/C)c1cc2cnc3nccc3c2c[nH]1)C(O)CCC.CCC.
What is the InChIKey of (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane?
The InChIKey is VKWMAFYTAOZGQX-HIYQHKGUSA-N. The full InChI is InChI=1S/C22H25N3O.C3H8/c1-5-7-21(26)15(4)10-14(3)17(6-2)20-11-16-12-25-22-18(8-9-23-22)19(16)13-24-20;1-3-2/h6,8-13,21,24,26H,4-5,7H2,1-3H3;3H2,1-2H3/b14-10-,17-6+;.
What are the key properties of (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane?
(6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane has a molecular weight of 391.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E)-7-methyl-5-methylidene-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol;propane is sourced from PubChem (CID 171556107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).