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

C25H31N3O — CID 171555113

IUPAC(5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol
SMILESC/C=C(C(\C)=C/C(=C(\C)CC)C(O)CCC)/c1cc2cnc3nccc3c2c[nH]1
InChIInChI=1S/C25H31N3O/c1-6-9-24(29)21(16(4)7-2)12-17(5)19(8-3)23-13-18-14-28-25-20(10-11-26-25)22(18)15-27-23/h8,10-15,24,27,29H,6-7,9H2,1-5H3/b17-12-,19-8+,21-16-
InChIKeySDDUGBNNBXJQCQ-MVMOCZPJSA-N
MW389.54 g/mol
LogP6.35
Rot. Bonds7

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

(5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol (PubChem CID 171555113) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol.

Molecular Properties

Compound Name(5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol
PubChem CID171555113
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol
SMILESC/C=C(C(\C)=C/C(=C(\C)CC)C(O)CCC)/c1cc2cnc3nccc3c2c[nH]1
InChIInChI=1S/C25H31N3O/c1-6-9-24(29)21(16(4)7-2)12-17(5)19(8-3)23-13-18-14-28-25-20(10-11-26-25)22(18)15-27-23/h8,10-15,24,27,29H,6-7,9H2,1-5H3/b17-12-,19-8+,21-16-
InChIKeySDDUGBNNBXJQCQ-MVMOCZPJSA-N
XLogP6.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.35
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 (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol?
The IUPAC name of (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol (CID 171555113) is (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol.
What is the SMILES notation for (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol?
The canonical SMILES for (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol is C/C=C(C(\C)=C/C(=C(\C)CC)C(O)CCC)/c1cc2cnc3nccc3c2c[nH]1.
What is the InChIKey of (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol?
The InChIKey is SDDUGBNNBXJQCQ-MVMOCZPJSA-N. The full InChI is InChI=1S/C25H31N3O/c1-6-9-24(29)21(16(4)7-2)12-17(5)19(8-3)23-13-18-14-28-25-20(10-11-26-25)22(18)15-27-23/h8,10-15,24,27,29H,6-7,9H2,1-5H3/b17-12-,19-8+,21-16-.
What are the key properties of (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol?
(5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol has a molecular weight of 389.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z,8E)-5-butan-2-ylidene-7-methyl-8-(2H-pyrrolo[2,3-c][2,6]naphthyridin-3-yl)deca-6,8-dien-4-ol is sourced from PubChem (CID 171555113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).