2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C30H28N6O3 — CID 46193129

IUPAC2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIInChI=1S/C30H28N6O3/c1-37-28-10-23-22-9-26(36-30(32)24(22)15-35-27(23)11-29(28)38-2)18-8-20(14-33-12-18)39-16-19(31)7-17-13-34-25-6-4-3-5-21(17)25/h3-6,8-15,19,34H,7,16,31H2,1-2H3,(H2,32,36)/t19-/m0/s1
InChIKeyZWSYVXUTWLOAGF-IBGZPJMESA-N
MW520.59 g/mol
LogP4.87
Rot. Bonds8

About 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 46193129) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID46193129
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIInChI=1S/C30H28N6O3/c1-37-28-10-23-22-9-26(36-30(32)24(22)15-35-27(23)11-29(28)38-2)18-8-20(14-33-12-18)39-16-19(31)7-17-13-34-25-6-4-3-5-21(17)25/h3-6,8-15,19,34H,7,16,31H2,1-2H3,(H2,32,36)/t19-/m0/s1
InChIKeyZWSYVXUTWLOAGF-IBGZPJMESA-N
XLogP4.87
TPSA134.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2S)-2-amino-3-(2-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193131
2-[5-(2-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69169898
2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine
CID 69171450
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine
CID 69171280
2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171077
(2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 69233817
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
2-[5-(3-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171263
4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10172943
2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69190372
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-8-methoxybenzo[f][2,7]naphthyridin-4-amine
CID 69170002

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 46193129) is 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is ZWSYVXUTWLOAGF-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28N6O3/c1-37-28-10-23-22-9-26(36-30(32)24(22)15-35-27(23)11-29(28)38-2)18-8-20(14-33-12-18)39-16-19(31)7-17-13-34-25-6-4-3-5-21(17)25/h3-6,8-15,19,34H,7,16,31H2,1-2H3,(H2,32,36)/t19-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 520.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 46193129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).