[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone

C21H27ClN4O2 — CID 154818181

IUPAC[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C21H27ClN4O2/c22-16-3-4-18-19(12-16)28-21(24-18)25-9-5-14(6-10-25)20(27)26-11-7-17-15(13-26)2-1-8-23-17/h3-4,12,14-15,17,23H,1-2,5-11,13H2/t15-,17+/m1/s1
InChIKeyCMEMMWUUVGHDBC-WBVHZDCISA-N
MW402.93 g/mol
LogP3.30
Rot. Bonds2

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone (PubChem CID 154818181) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
PubChem CID154818181
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C21H27ClN4O2/c22-16-3-4-18-19(12-16)28-21(24-18)25-9-5-14(6-10-25)20(27)26-11-7-17-15(13-26)2-1-8-23-17/h3-4,12,14-15,17,23H,1-2,5-11,13H2/t15-,17+/m1/s1
InChIKeyCMEMMWUUVGHDBC-WBVHZDCISA-N
XLogP3.30
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone (CID 154818181) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is CMEMMWUUVGHDBC-WBVHZDCISA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-16-3-4-18-19(12-16)28-21(24-18)25-9-5-14(6-10-25)20(27)26-11-7-17-15(13-26)2-1-8-23-17/h3-4,12,14-15,17,23H,1-2,5-11,13H2/t15-,17+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone?
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 402.93 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 154818181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).