2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C28H25Cl2N5O3 — CID 46193132

IUPAC2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC
InChIInChI=1S/C28H25Cl2N5O3/c1-36-26-9-20-19-8-24(35-28(32)21(19)13-34-25(20)10-27(26)37-2)16-7-18(12-33-11-16)38-14-17(31)5-15-3-4-22(29)23(30)6-15/h3-4,6-13,17H,5,14,31H2,1-2H3,(H2,32,35)/t17-/m0/s1
InChIKeyUUQADGWFQPYANC-KRWDZBQOSA-N
MW550.45 g/mol
LogP5.70
Rot. Bonds8

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

2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 46193132) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID46193132
Molecular FormulaC28H25Cl2N5O3
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC
InChIInChI=1S/C28H25Cl2N5O3/c1-36-26-9-20-19-8-24(35-28(32)21(19)13-34-25(20)10-27(26)37-2)16-7-18(12-33-11-16)38-14-17(31)5-15-3-4-22(29)23(30)6-15/h3-4,6-13,17H,5,14,31H2,1-2H3,(H2,32,35)/t17-/m0/s1
InChIKeyUUQADGWFQPYANC-KRWDZBQOSA-N
XLogP5.70
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 46193132) is 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is UUQADGWFQPYANC-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3/c1-36-26-9-20-19-8-24(35-28(32)21(19)13-34-25(20)10-27(26)37-2)16-7-18(12-33-11-16)38-14-17(31)5-15-3-4-22(29)23(30)6-15/h3-4,6-13,17H,5,14,31H2,1-2H3,(H2,32,35)/t17-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 550.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-amino-3-(3,4-dichlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 46193132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).