1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

C19H30N4O2S — CID 72890906

IUPAC1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCCCCSc1ncc(CN2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)cn1
InChIInChI=1S/C19H30N4O2S/c1-3-4-9-26-18-20-10-16(11-21-18)12-22-7-5-19(25)6-8-23(15(2)24)14-17(19)13-22/h10-11,17,25H,3-9,12-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyLPBAGGIAOFBEQZ-IEBWSBKVSA-N
MW378.54 g/mol
LogP2.17
Rot. Bonds6

About 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (PubChem CID 72890906) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
PubChem CID72890906
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCCCCSc1ncc(CN2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)cn1
InChIInChI=1S/C19H30N4O2S/c1-3-4-9-26-18-20-10-16(11-21-18)12-22-7-5-19(25)6-8-23(15(2)24)14-17(19)13-22/h10-11,17,25H,3-9,12-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyLPBAGGIAOFBEQZ-IEBWSBKVSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (CID 72890906) is 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is CCCCSc1ncc(CN2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)cn1.
What is the InChIKey of 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The InChIKey is LPBAGGIAOFBEQZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-4-9-26-18-20-10-16(11-21-18)12-22-7-5-19(25)6-8-23(15(2)24)14-17(19)13-22/h10-11,17,25H,3-9,12-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone has a molecular weight of 378.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-7-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is sourced from PubChem (CID 72890906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).