(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

C23H24ClN3O2 — CID 42365621

IUPAC(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
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H24ClN3O2/c24-20-6-2-1-4-17(20)7-8-22(28)27-14-3-5-19-16-26(15-11-21(19)27)23(29)18-9-12-25-13-10-18/h1-2,4,6-10,12-13,19,21H,3,5,11,14-16H2/b8-7+/t19-,21-/m1/s1
InChIKeyBZAHWPONERRQMA-WKQNUPFUSA-N
MW409.92 g/mol
LogP3.90
Rot. Bonds3

About (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

(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 (PubChem CID 42365621) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42365621
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(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
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H24ClN3O2/c24-20-6-2-1-4-17(20)7-8-22(28)27-14-3-5-19-16-26(15-11-21(19)27)23(29)18-9-12-25-13-10-18/h1-2,4,6-10,12-13,19,21H,3,5,11,14-16H2/b8-7+/t19-,21-/m1/s1
InChIKeyBZAHWPONERRQMA-WKQNUPFUSA-N
XLogP3.90
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 91940335
(E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26353192
[(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
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
[(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
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)/C=C/c2ccccc2Cl)C1.
What is the InChIKey of (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?
The InChIKey is BZAHWPONERRQMA-WKQNUPFUSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-20-6-2-1-4-17(20)7-8-22(28)27-14-3-5-19-16-26(15-11-21(19)27)23(29)18-9-12-25-13-10-18/h1-2,4,6-10,12-13,19,21H,3,5,11,14-16H2/b8-7+/t19-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.92 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42365621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).