8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one

C21H26ClN3O2 — CID 134520605

IUPAC8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one
SMILESCc1cc2c3ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c3c(=O)n(C)c2cn1
InChIInChI=1S/C21H26ClN3O2/c1-12(2)9-21(4,23)11-27-17-7-6-14-15-8-13(3)24-10-16(15)25(5)20(26)18(14)19(17)22/h6-8,10,12H,9,11,23H2,1-5H3/t21-/m0/s1
InChIKeyAPVDCBPZILLTJD-NRFANRHFSA-N
MW387.91 g/mol
LogP4.19
Rot. Bonds5

About 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one

8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one (PubChem CID 134520605) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one
PubChem CID134520605
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one
SMILESCc1cc2c3ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c3c(=O)n(C)c2cn1
InChIInChI=1S/C21H26ClN3O2/c1-12(2)9-21(4,23)11-27-17-7-6-14-15-8-13(3)24-10-16(15)25(5)20(26)18(14)19(17)22/h6-8,10,12H,9,11,23H2,1-5H3/t21-/m0/s1
InChIKeyAPVDCBPZILLTJD-NRFANRHFSA-N
XLogP4.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one?
The IUPAC name of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one (CID 134520605) is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one.
What is the SMILES notation for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one?
The canonical SMILES for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one is Cc1cc2c3ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c3c(=O)n(C)c2cn1.
What is the InChIKey of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one?
The InChIKey is APVDCBPZILLTJD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-12(2)9-21(4,23)11-27-17-7-6-14-15-8-13(3)24-10-16(15)25(5)20(26)18(14)19(17)22/h6-8,10,12H,9,11,23H2,1-5H3/t21-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one?
8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one has a molecular weight of 387.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-7-chloro-2,5-dimethylbenzo[c][1,7]naphthyridin-6-one is sourced from PubChem (CID 134520605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).