methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H14ClN3O2 — CID 162717535

IUPACmethyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C#N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14ClN3O2/c1-21-15(20)13-8-2-3-9(4-8)14(13)19-11-5-12(16)18-7-10(11)6-17/h2-3,5,7-9,13-14H,4H2,1H3,(H,18,19)/t8-,9+,13+,14-/m1/s1
InChIKeyXGZURNBGQNCRGP-OBPYKSBLSA-N
MW303.75 g/mol
LogP2.38
Rot. Bonds3

About methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 162717535) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID162717535
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Namemethyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C#N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14ClN3O2/c1-21-15(20)13-8-2-3-9(4-8)14(13)19-11-5-12(16)18-7-10(11)6-17/h2-3,5,7-9,13-14H,4H2,1H3,(H,18,19)/t8-,9+,13+,14-/m1/s1
InChIKeyXGZURNBGQNCRGP-OBPYKSBLSA-N
XLogP2.38
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87330363
(1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 162717551
methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175693436
(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643577
(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 162717536
2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide
CID 121272076
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 162717535) is methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C#N)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XGZURNBGQNCRGP-OBPYKSBLSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-21-15(20)13-8-2-3-9(4-8)14(13)19-11-5-12(16)18-7-10(11)6-17/h2-3,5,7-9,13-14H,4H2,1H3,(H,18,19)/t8-,9+,13+,14-/m1/s1.
What are the key properties of methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 162717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).