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

C16H29Cl2N5O — CID 154890988

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2;;/h11,13,15,17H,3-10H2,1-2H3,(H,18,19);2*1H/t13-,15+;;/m0../s1
InChIKeyBPYXVAJHUYLQPD-XITMACKWSA-N
MW378.35 g/mol
LogP1.59
Rot. Bonds5

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154890988) has the molecular formula C16H29Cl2N5O and a molecular weight of 378.35 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-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-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154890988
Molecular FormulaC16H29Cl2N5O
Molecular Weight378.35 g/mol
Exact Mass377.17
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2;;/h11,13,15,17H,3-10H2,1-2H3,(H,18,19);2*1H/t13-,15+;;/m0../s1
InChIKeyBPYXVAJHUYLQPD-XITMACKWSA-N
XLogP1.59
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-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-[(5-methyl-1H-imidazol-4-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-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154890988) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-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-[(5-methyl-1H-imidazol-4-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-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is CNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21.Cl.Cl.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is BPYXVAJHUYLQPD-XITMACKWSA-N. The full InChI is InChI=1S/C16H27N5O.2ClH/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2;;/h11,13,15,17H,3-10H2,1-2H3,(H,18,19);2*1H/t13-,15+;;/m0../s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 378.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154890988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).