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

C17H33Cl2N3O2 — CID 154886105

IUPAC(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC[C@H]2CN(CC3CCNCC3)CC[C@H]2N1CCCO
InChIInChI=1S/C17H31N3O2.2ClH/c21-11-1-9-20-16-6-10-19(12-14-4-7-18-8-5-14)13-15(16)2-3-17(20)22;;/h14-16,18,21H,1-13H2;2*1H/t15-,16+;;/m0../s1
InChIKeyIJPVBFOHOPXVTD-SLAHTUFOSA-N
MW382.38 g/mol
LogP1.52
Rot. Bonds5

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

(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154886105) has the molecular formula C17H33Cl2N3O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154886105
Molecular FormulaC17H33Cl2N3O2
Molecular Weight382.38 g/mol
Exact Mass381.19
IUPAC Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC[C@H]2CN(CC3CCNCC3)CC[C@H]2N1CCCO
InChIInChI=1S/C17H31N3O2.2ClH/c21-11-1-9-20-16-6-10-19(12-14-4-7-18-8-5-14)13-15(16)2-3-17(20)22;;/h14-16,18,21H,1-13H2;2*1H/t15-,16+;;/m0../s1
InChIKeyIJPVBFOHOPXVTD-SLAHTUFOSA-N
XLogP1.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-hydroxypropyl)-6-(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)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154886105) is (4aS,8aR)-1-(3-hydroxypropyl)-6-(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)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The canonical SMILES for (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is Cl.Cl.O=C1CC[C@H]2CN(CC3CCNCC3)CC[C@H]2N1CCCO.
What is the InChIKey of (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is IJPVBFOHOPXVTD-SLAHTUFOSA-N. The full InChI is InChI=1S/C17H31N3O2.2ClH/c21-11-1-9-20-16-6-10-19(12-14-4-7-18-8-5-14)13-15(16)2-3-17(20)22;;/h14-16,18,21H,1-13H2;2*1H/t15-,16+;;/m0../s1.
What are the key properties of (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 382.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154886105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).