8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

C35H37ClIN5O4 — CID 158800636

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCOc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@@H](N)CC(C)C.Cc1nccc2c1c(=O)n(C)c1cc(Cl)c(I)cc21
InChIInChI=1S/C21H27N3O3.C14H10ClIN2O/c1-12(2)8-14(22)11-27-19-10-17-16(9-18(19)26-5)15-6-7-23-13(3)20(15)21(25)24(17)4;1-7-13-8(3-4-17-7)9-5-11(16)10(15)6-12(9)18(2)14(13)19/h6-7,9-10,12,14H,8,11,22H2,1-5H3;3-6H,1-2H3/t14-;/m0./s1
InChIKeyITLAOQKXCFEAJA-UQKRIMTDSA-N
MW754.07 g/mol
LogP6.81
Rot. Bonds6

About 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (PubChem CID 158800636) has the molecular formula C35H37ClIN5O4 and a molecular weight of 754.07 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
PubChem CID158800636
Molecular FormulaC35H37ClIN5O4
Molecular Weight754.07 g/mol
Exact Mass753.16
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCOc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@@H](N)CC(C)C.Cc1nccc2c1c(=O)n(C)c1cc(Cl)c(I)cc21
InChIInChI=1S/C21H27N3O3.C14H10ClIN2O/c1-12(2)8-14(22)11-27-19-10-17-16(9-18(19)26-5)15-6-7-23-13(3)20(15)21(25)24(17)4;1-7-13-8(3-4-17-7)9-5-11(16)10(15)6-12(9)18(2)14(13)19/h6-7,9-10,12,14H,8,11,22H2,1-5H3;3-6H,1-2H3/t14-;/m0./s1
InChIKeyITLAOQKXCFEAJA-UQKRIMTDSA-N
XLogP6.81
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.07
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (CID 158800636) is 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is COc1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@@H](N)CC(C)C.Cc1nccc2c1c(=O)n(C)c1cc(Cl)c(I)cc21.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The InChIKey is ITLAOQKXCFEAJA-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H27N3O3.C14H10ClIN2O/c1-12(2)8-14(22)11-27-19-10-17-16(9-18(19)26-5)15-6-7-23-13(3)20(15)21(25)24(17)4;1-7-13-8(3-4-17-7)9-5-11(16)10(15)6-12(9)18(2)14(13)19/h6-7,9-10,12,14H,8,11,22H2,1-5H3;3-6H,1-2H3/t14-;/m0./s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one has a molecular weight of 754.07 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 158800636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).