(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine

C43H37N5O3 — CID 158180802

IUPAC(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine
SMILESCOc1c(N)c(C(=O)[C@H](C)N)c2nc3c(OC)cccc3cc2c1-c1ccccc1.Nc1ccc2nc3ccccc3cc2c1-c1ccccc1
InChIInChI=1S/C24H23N3O3.C19H14N2/c1-13(25)23(28)19-20(26)24(30-3)18(14-8-5-4-6-9-14)16-12-15-10-7-11-17(29-2)21(15)27-22(16)19;20-16-10-11-18-15(19(16)13-6-2-1-3-7-13)12-14-8-4-5-9-17(14)21-18/h4-13H,25-26H2,1-3H3;1-12H,20H2/t13-;/m0./s1
InChIKeyFYOJLOJYIDLPPD-ZOWNYOTGSA-N
MW671.80 g/mol
LogP8.82
Rot. Bonds6

About (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine

(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine (PubChem CID 158180802) has the molecular formula C43H37N5O3 and a molecular weight of 671.80 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine
PubChem CID158180802
Molecular FormulaC43H37N5O3
Molecular Weight671.80 g/mol
Exact Mass671.29
IUPAC Name(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine
SMILESCOc1c(N)c(C(=O)[C@H](C)N)c2nc3c(OC)cccc3cc2c1-c1ccccc1.Nc1ccc2nc3ccccc3cc2c1-c1ccccc1
InChIInChI=1S/C24H23N3O3.C19H14N2/c1-13(25)23(28)19-20(26)24(30-3)18(14-8-5-4-6-9-14)16-12-15-10-7-11-17(29-2)21(15)27-22(16)19;20-16-10-11-18-15(19(16)13-6-2-1-3-7-13)12-14-8-4-5-9-17(14)21-18/h4-13H,25-26H2,1-3H3;1-12H,20H2/t13-;/m0./s1
InChIKeyFYOJLOJYIDLPPD-ZOWNYOTGSA-N
XLogP8.82
TPSA139.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine?
The IUPAC name of (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine (CID 158180802) is (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine.
What is the SMILES notation for (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine?
The canonical SMILES for (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine is COc1c(N)c(C(=O)[C@H](C)N)c2nc3c(OC)cccc3cc2c1-c1ccccc1.Nc1ccc2nc3ccccc3cc2c1-c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine?
The InChIKey is FYOJLOJYIDLPPD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C24H23N3O3.C19H14N2/c1-13(25)23(28)19-20(26)24(30-3)18(14-8-5-4-6-9-14)16-12-15-10-7-11-17(29-2)21(15)27-22(16)19;20-16-10-11-18-15(19(16)13-6-2-1-3-7-13)12-14-8-4-5-9-17(14)21-18/h4-13H,25-26H2,1-3H3;1-12H,20H2/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine?
(2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine has a molecular weight of 671.80 g/mol, XLogP of 8.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-amino-2,5-dimethoxy-1-phenylacridin-4-yl)propan-1-one;1-phenylacridin-2-amine is sourced from PubChem (CID 158180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).