(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride

C21H31Cl2N3O2 — CID 154889145

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3oc4ccccc4c3C)CC[C@H]21.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/c1-15-17-5-3-4-6-19(17)26-20(15)14-23-11-9-18-16(13-23)7-8-21(25)24(18)12-10-22-2;;/h3-6,16,18,22H,7-14H2,1-2H3;2*1H/t16-,18+;;/m0../s1
InChIKeyCMSGHYBQORVCFU-XCRQGQIYSA-N
MW428.40 g/mol
LogP3.62
Rot. Bonds5

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154889145) has the molecular formula C21H31Cl2N3O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154889145
Molecular FormulaC21H31Cl2N3O2
Molecular Weight428.40 g/mol
Exact Mass427.18
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3oc4ccccc4c3C)CC[C@H]21.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/c1-15-17-5-3-4-6-19(17)26-20(15)14-23-11-9-18-16(13-23)7-8-21(25)24(18)12-10-22-2;;/h3-6,16,18,22H,7-14H2,1-2H3;2*1H/t16-,18+;;/m0../s1
InChIKeyCMSGHYBQORVCFU-XCRQGQIYSA-N
XLogP3.62
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154889145) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is CNCCN1C(=O)CC[C@H]2CN(Cc3oc4ccccc4c3C)CC[C@H]21.Cl.Cl.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is CMSGHYBQORVCFU-XCRQGQIYSA-N. The full InChI is InChI=1S/C21H29N3O2.2ClH/c1-15-17-5-3-4-6-19(17)26-20(15)14-23-11-9-18-16(13-23)7-8-21(25)24(18)12-10-22-2;;/h3-6,16,18,22H,7-14H2,1-2H3;2*1H/t16-,18+;;/m0../s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 428.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154889145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).