2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C28H27N5O3 — CID 44620952

IUPAC2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIInChI=1S/C28H27N5O3/c1-34-26-11-22-21-10-24(33-28(30)23(21)15-32-25(22)12-27(26)35-2)18-9-20(14-31-13-18)36-16-19(29)8-17-6-4-3-5-7-17/h3-7,9-15,19H,8,16,29H2,1-2H3,(H2,30,33)/t19-/m1/s1
InChIKeyXNXUJUXYVTYIGP-LJQANCHMSA-N
MW481.56 g/mol
LogP4.39
Rot. Bonds8

About 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 44620952) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID44620952
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIInChI=1S/C28H27N5O3/c1-34-26-11-22-21-10-24(33-28(30)23(21)15-32-25(22)12-27(26)35-2)18-9-20(14-31-13-18)36-16-19(29)8-17-6-4-3-5-7-17/h3-7,9-15,19H,8,16,29H2,1-2H3,(H2,30,33)/t19-/m1/s1
InChIKeyXNXUJUXYVTYIGP-LJQANCHMSA-N
XLogP4.39
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 44620952) is 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is XNXUJUXYVTYIGP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-34-26-11-22-21-10-24(33-28(30)23(21)15-32-25(22)12-27(26)35-2)18-9-20(14-31-13-18)36-16-19(29)8-17-6-4-3-5-7-17/h3-7,9-15,19H,8,16,29H2,1-2H3,(H2,30,33)/t19-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 481.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-amino-3-phenylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 44620952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).