3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one

C19H27N3O3 — CID 135117660

IUPAC3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCN1CCC[C@]2(CO)CCN(CCn3c(=O)oc4ccccc43)C[C@@H]12
InChIInChI=1S/C19H27N3O3/c1-20-9-4-7-19(14-23)8-10-21(13-17(19)20)11-12-22-15-5-2-3-6-16(15)25-18(22)24/h2-3,5-6,17,23H,4,7-14H2,1H3/t17-,19-/m1/s1
InChIKeyDKBNLCRUEBOOGP-IEBWSBKVSA-N
MW345.44 g/mol
LogP1.37
Rot. Bonds4

About 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 135117660) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID135117660
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCN1CCC[C@]2(CO)CCN(CCn3c(=O)oc4ccccc43)C[C@@H]12
InChIInChI=1S/C19H27N3O3/c1-20-9-4-7-19(14-23)8-10-21(13-17(19)20)11-12-22-15-5-2-3-6-16(15)25-18(22)24/h2-3,5-6,17,23H,4,7-14H2,1H3/t17-,19-/m1/s1
InChIKeyDKBNLCRUEBOOGP-IEBWSBKVSA-N
XLogP1.37
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
[(4aS,8aS)-1-methyl-7-[(E)-2-phenylpent-2-enyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135113968
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
[(4aS,8aS)-1-methyl-7-[(4-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100909
[(4aS,8aS)-1-methyl-7-[(2,4,6-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135118157
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one (CID 135117660) is 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one is CN1CCC[C@]2(CO)CCN(CCn3c(=O)oc4ccccc43)C[C@@H]12.
What is the InChIKey of 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is DKBNLCRUEBOOGP-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-20-9-4-7-19(14-23)8-10-21(13-17(19)20)11-12-22-15-5-2-3-6-16(15)25-18(22)24/h2-3,5-6,17,23H,4,7-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 135117660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).