2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine

C33H30N6O3 — CID 69171450

IUPAC2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2c(cc1OCc1cccnc1)ncc1c(N)nc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C33H30N6O3/c1-40-31-13-27-26-12-29(23-11-25(17-37-16-23)41-20-24(34)10-21-6-3-2-4-7-21)39-33(35)28(26)18-38-30(27)14-32(31)42-19-22-8-5-9-36-15-22/h2-9,11-18,24H,10,19-20,34H2,1H3,(H2,35,39)/t24-/m0/s1
InChIKeyCIAQOESXSMPBAE-DEOSSOPVSA-N
MW558.64 g/mol
LogP5.36
Rot. Bonds10

About 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine (PubChem CID 69171450) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine
PubChem CID69171450
Molecular FormulaC33H30N6O3
Molecular Weight558.64 g/mol
Exact Mass558.24
IUPAC Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2c(cc1OCc1cccnc1)ncc1c(N)nc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C33H30N6O3/c1-40-31-13-27-26-12-29(23-11-25(17-37-16-23)41-20-24(34)10-21-6-3-2-4-7-21)39-33(35)28(26)18-38-30(27)14-32(31)42-19-22-8-5-9-36-15-22/h2-9,11-18,24H,10,19-20,34H2,1H3,(H2,35,39)/t24-/m0/s1
InChIKeyCIAQOESXSMPBAE-DEOSSOPVSA-N
XLogP5.36
TPSA131.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193129
2-[5-(2-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69169898
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-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
CID 69171285
(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
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
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-(3-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171263
2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69189015
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-8-methoxybenzo[f][2,7]naphthyridin-4-amine
CID 69170002
2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171521

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine (CID 69171450) is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine is COc1cc2c(cc1OCc1cccnc1)ncc1c(N)nc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine?
The InChIKey is CIAQOESXSMPBAE-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H30N6O3/c1-40-31-13-27-26-12-29(23-11-25(17-37-16-23)41-20-24(34)10-21-6-3-2-4-7-21)39-33(35)28(26)18-38-30(27)14-32(31)42-19-22-8-5-9-36-15-22/h2-9,11-18,24H,10,19-20,34H2,1H3,(H2,35,39)/t24-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine has a molecular weight of 558.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-9-methoxy-8-(pyridin-3-ylmethoxy)benzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69171450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).