1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol

C20H16Cl2N4O — CID 90960380

IUPAC1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol
SMILESCCC(O)c1cc(Cl)c(Nc2nc3ccncc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C20H16Cl2N4O/c1-2-18(27)11-7-15(21)19(16(22)8-11)26-20-12-3-5-23-9-13(12)14-10-24-6-4-17(14)25-20/h3-10,18,27H,2H2,1H3,(H,25,26)
InChIKeyPRMHKRTYGRHZDS-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.67
Rot. Bonds4

About 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol

1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol (PubChem CID 90960380) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol
PubChem CID90960380
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol
SMILESCCC(O)c1cc(Cl)c(Nc2nc3ccncc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C20H16Cl2N4O/c1-2-18(27)11-7-15(21)19(16(22)8-11)26-20-12-3-5-23-9-13(12)14-10-24-6-4-17(14)25-20/h3-10,18,27H,2H2,1H3,(H,25,26)
InChIKeyPRMHKRTYGRHZDS-UHFFFAOYSA-N
XLogP5.67
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol?
The IUPAC name of 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol (CID 90960380) is 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol.
What is the SMILES notation for 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol?
The canonical SMILES for 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol is CCC(O)c1cc(Cl)c(Nc2nc3ccncc3c3cnccc23)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol?
The InChIKey is PRMHKRTYGRHZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c1-2-18(27)11-7-15(21)19(16(22)8-11)26-20-12-3-5-23-9-13(12)14-10-24-6-4-17(14)25-20/h3-10,18,27H,2H2,1H3,(H,25,26).
What are the key properties of 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol?
1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol has a molecular weight of 399.28 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(pyrido[4,3-c][1,6]naphthyridin-6-ylamino)phenyl]propan-1-ol is sourced from PubChem (CID 90960380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).