cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C28H44N4O6 — CID 140551147

IUPACcis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(OC2CC(C3CCCCC3)NC3CCC([N+](=O)[O-])CC32)CN1)C(=O)OCC
InChIInChI=1S/C28H44N4O6/c1-3-18-15-28(18,27(34)37-4-2)31-26(33)24-13-20(16-29-24)38-25-14-23(17-8-6-5-7-9-17)30-22-11-10-19(32(35)36)12-21(22)25/h3,17-25,29-30H,1,4-16H2,2H3,(H,31,33)/t18-,19?,20?,21?,22?,23?,24-,25?,28+/m0/s1
InChIKeyKEAFGBDCMOKBJM-UOBGMJCRSA-N
MW532.68 g/mol
LogP2.48
Rot. Bonds9

About cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 140551147) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID140551147
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Namecis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(OC2CC(C3CCCCC3)NC3CCC([N+](=O)[O-])CC32)CN1)C(=O)OCC
InChIInChI=1S/C28H44N4O6/c1-3-18-15-28(18,27(34)37-4-2)31-26(33)24-13-20(16-29-24)38-25-14-23(17-8-6-5-7-9-17)30-22-11-10-19(32(35)36)12-21(22)25/h3,17-25,29-30H,1,4-16H2,2H3,(H,31,33)/t18-,19?,20?,21?,22?,23?,24-,25?,28+/m0/s1
InChIKeyKEAFGBDCMOKBJM-UOBGMJCRSA-N
XLogP2.48
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 140551147) is cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(OC2CC(C3CCCCC3)NC3CCC([N+](=O)[O-])CC32)CN1)C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is KEAFGBDCMOKBJM-UOBGMJCRSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-3-18-15-28(18,27(34)37-4-2)31-26(33)24-13-20(16-29-24)38-25-14-23(17-8-6-5-7-9-17)30-22-11-10-19(32(35)36)12-21(22)25/h3,17-25,29-30H,1,4-16H2,2H3,(H,31,33)/t18-,19?,20?,21?,22?,23?,24-,25?,28+/m0/s1.
What are the key properties of cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 140551147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).