(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C16H13ClN2O2 — CID 6541528

IUPAC(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccn1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C16H13ClN2O2/c17-8-3-6-18-11(7-8)19-14(20)12-9-1-2-10(13(12)15(19)21)16(9)4-5-16/h1-3,6-7,9-10,12-13H,4-5H2/t9-,10+,12-,13-/m0/s1
InChIKeyAJAREDDGADPXDS-LFSVMHDDSA-N
MW300.75 g/mol
LogP2.44
Rot. Bonds1

About (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 6541528) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID6541528
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccn1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C16H13ClN2O2/c17-8-3-6-18-11(7-8)19-14(20)12-9-1-2-10(13(12)15(19)21)16(9)4-5-16/h1-3,6-7,9-10,12-13H,4-5H2/t9-,10+,12-,13-/m0/s1
InChIKeyAJAREDDGADPXDS-LFSVMHDDSA-N
XLogP2.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311445
(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124753430
(15R,19R)-17-(4-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035833
(1R,2R,6R,7S)-4-(2,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6922839
(1S,2S,6R,7R)-4-(5-chloro-2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 1309360
(1S,2R,6S,7S)-4-(5-chloro-2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98093300
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
4-[(2,4-dichlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2967024
(1R,2S,6R,7S)-4-(2-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7112079
(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126386476
4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2854826
2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 7031651

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 6541528) is (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccn1)[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is AJAREDDGADPXDS-LFSVMHDDSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-8-3-6-18-11(7-8)19-14(20)12-9-1-2-10(13(12)15(19)21)16(9)4-5-16/h1-3,6-7,9-10,12-13H,4-5H2/t9-,10+,12-,13-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 300.75 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 6541528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).