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

C20H29Cl2N5O — CID 154889170

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.NCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3cccnc3)CC[C@H]21
InChIInChI=1S/C20H27N5O.2ClH/c21-8-12-25-19-7-11-23(14-16(19)5-6-20(25)26)15-18-4-2-10-24(18)17-3-1-9-22-13-17;;/h1-4,9-10,13,16,19H,5-8,11-12,14-15,21H2;2*1H/t16-,19+;;/m0../s1
InChIKeyXKEOLRLAMOOYNC-PAYWWEEGSA-N
MW426.39 g/mol
LogP2.49
Rot. Bonds5

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

(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154889170) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154889170
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.NCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3cccnc3)CC[C@H]21
InChIInChI=1S/C20H27N5O.2ClH/c21-8-12-25-19-7-11-23(14-16(19)5-6-20(25)26)15-18-4-2-10-24(18)17-3-1-9-22-13-17;;/h1-4,9-10,13,16,19H,5-8,11-12,14-15,21H2;2*1H/t16-,19+;;/m0../s1
InChIKeyXKEOLRLAMOOYNC-PAYWWEEGSA-N
XLogP2.49
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154889170) is (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is Cl.Cl.NCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3cccnc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is XKEOLRLAMOOYNC-PAYWWEEGSA-N. The full InChI is InChI=1S/C20H27N5O.2ClH/c21-8-12-25-19-7-11-23(14-16(19)5-6-20(25)26)15-18-4-2-10-24(18)17-3-1-9-22-13-17;;/h1-4,9-10,13,16,19H,5-8,11-12,14-15,21H2;2*1H/t16-,19+;;/m0../s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).