(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride

C19H31Cl2N5O2 — CID 154885904

IUPAC(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14;;/h12,14-16,20H,2-11H2,1H3,(H,21,22);2*1H/t15-,16+;;/m0../s1
InChIKeyLBUMBQUKCLICAG-SLAHTUFOSA-N
MW432.40 g/mol
LogP2.01
Rot. Bonds3

About (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride

(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154885904) has the molecular formula C19H31Cl2N5O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154885904
Molecular FormulaC19H31Cl2N5O2
Molecular Weight432.40 g/mol
Exact Mass431.19
IUPAC Name(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14;;/h12,14-16,20H,2-11H2,1H3,(H,21,22);2*1H/t15-,16+;;/m0../s1
InChIKeyLBUMBQUKCLICAG-SLAHTUFOSA-N
XLogP2.01
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-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)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The IUPAC name of (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154885904) is (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.
What is the SMILES notation for (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The canonical SMILES for (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is Cc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1.Cl.Cl.
What is the InChIKey of (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is LBUMBQUKCLICAG-SLAHTUFOSA-N. The full InChI is InChI=1S/C19H29N5O2.2ClH/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14;;/h12,14-16,20H,2-11H2,1H3,(H,21,22);2*1H/t15-,16+;;/m0../s1.
What are the key properties of (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 432.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154885904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).