(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H28N4O2 — CID 56901192

IUPAC(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)13-20-9-6-15-14(12-20)4-5-17(23)21(15)8-2-3-11-22/h7,10,14-15,22H,2-6,8-9,11-13H2,1H3/t14-,15+/m0/s1
InChIKeyMBUOSZQRTRDDJU-LSDHHAIUSA-N
MW320.44 g/mol
LogP1.01
Rot. Bonds6

About (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56901192) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56901192
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)13-20-9-6-15-14(12-20)4-5-17(23)21(15)8-2-3-11-22/h7,10,14-15,22H,2-6,8-9,11-13H2,1H3/t14-,15+/m0/s1
InChIKeyMBUOSZQRTRDDJU-LSDHHAIUSA-N
XLogP1.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56901192) is (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1.
What is the InChIKey of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MBUOSZQRTRDDJU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)13-20-9-6-15-14(12-20)4-5-17(23)21(15)8-2-3-11-22/h7,10,14-15,22H,2-6,8-9,11-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56901192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).