[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone

C23H26ClN3O — CID 56853951

IUPAC[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1
InChIInChI=1S/C23H26ClN3O/c24-21(15-18-5-2-1-3-6-18)17-26-13-4-7-20-16-27(14-10-22(20)26)23(28)19-8-11-25-12-9-19/h1-3,5-6,8-9,11-12,15,20,22H,4,7,10,13-14,16-17H2/b21-15-/t20-,22-/m1/s1
InChIKeyGGZWEIBVIPAYQT-PYBGETDBSA-N
MW395.93 g/mol
LogP4.29
Rot. Bonds4

About [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone

[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone (PubChem CID 56853951) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
PubChem CID56853951
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1
InChIInChI=1S/C23H26ClN3O/c24-21(15-18-5-2-1-3-6-18)17-26-13-4-7-20-16-27(14-10-22(20)26)23(28)19-8-11-25-12-9-19/h1-3,5-6,8-9,11-12,15,20,22H,4,7,10,13-14,16-17H2/b21-15-/t20-,22-/m1/s1
InChIKeyGGZWEIBVIPAYQT-PYBGETDBSA-N
XLogP4.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

(E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 42365621
[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
CID 126466606
methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
CID 92610582
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
CID 42451284
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone (CID 56853951) is [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1.
What is the InChIKey of [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The InChIKey is GGZWEIBVIPAYQT-PYBGETDBSA-N. The full InChI is InChI=1S/C23H26ClN3O/c24-21(15-18-5-2-1-3-6-18)17-26-13-4-7-20-16-27(14-10-22(20)26)23(28)19-8-11-25-12-9-19/h1-3,5-6,8-9,11-12,15,20,22H,4,7,10,13-14,16-17H2/b21-15-/t20-,22-/m1/s1.
What are the key properties of [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone has a molecular weight of 395.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 56853951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).