(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H15N2O3- — CID 7470349

IUPAC(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cnc2ccccc2c1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/p-1/t11-,12+,15+,16-/m1/s1
InChIKeyHMUPTDWCHFCLRC-GUYJKWIASA-M
MW307.33 g/mol
LogP1.36
Rot. Bonds3

About (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 7470349) has the molecular formula C18H15N2O3- and a molecular weight of 307.33 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID7470349
Molecular FormulaC18H15N2O3-
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cnc2ccccc2c1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/p-1/t11-,12+,15+,16-/m1/s1
InChIKeyHMUPTDWCHFCLRC-GUYJKWIASA-M
XLogP1.36
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555567
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
2-amino-N-quinolin-3-ylcyclopropane-1-carboxamide
CID 114995607
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 7470349) is (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1cnc2ccccc2c1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HMUPTDWCHFCLRC-GUYJKWIASA-M. The full InChI is InChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/p-1/t11-,12+,15+,16-/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 7470349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).