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

C18H28N4O2 — CID 72883256

IUPAC1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@]2(O)CCN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C18H28N4O2/c1-14(2)10-17(23)22-8-5-18(24)4-7-21(11-15(18)12-22)13-16-19-6-9-20(16)3/h6,9-10,15,24H,4-5,7-8,11-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyCGHNIWUPDMXBOD-YJBOKZPZSA-N
MW332.45 g/mol
LogP1.17
Rot. Bonds3

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

1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one (PubChem CID 72883256) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
PubChem CID72883256
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@]2(O)CCN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C18H28N4O2/c1-14(2)10-17(23)22-8-5-18(24)4-7-21(11-15(18)12-22)13-16-19-6-9-20(16)3/h6,9-10,15,24H,4-5,7-8,11-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyCGHNIWUPDMXBOD-YJBOKZPZSA-N
XLogP1.17
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
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CID 97459708
3-methyl-1-[4-(3-methylbut-2-enoyl)-3-(1-methylimidazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 126817889
[(6R)-1'-[(1-methylimidazol-2-yl)methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-morpholin-4-ylmethanone
CID 97401296
(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72896549
1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
CID 72880211
N-[2-(dimethylamino)ethyl]-1'-[(1-methylimidazol-2-yl)methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 131652146
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CID 97451310
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
N,N-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 134075955
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
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CID 106984536

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one (CID 72883256) is 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CC[C@@]2(O)CCN(Cc3nccn3C)C[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one?
The InChIKey is CGHNIWUPDMXBOD-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(2)10-17(23)22-8-5-18(24)4-7-21(11-15(18)12-22)13-16-19-6-9-20(16)3/h6,9-10,15,24H,4-5,7-8,11-13H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one?
1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one has a molecular weight of 332.45 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 72883256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).