sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate

C21H23N2NaO6 — CID 67194734

IUPACsodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate
SMILESCC(=O)N1c2ccc(-c3occc3C(=O)[O-])cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.[Na+]
InChIInChI=1S/C21H24N2O6.Na/c1-11(2)29-21(27)22-17-9-12(3)23(13(4)24)18-6-5-14(10-16(17)18)19-15(20(25)26)7-8-28-19;/h5-8,10-12,17H,9H2,1-4H3,(H,22,27)(H,25,26);/q;+1/p-1/t12-,17+;/m1./s1
InChIKeyTWWCKOCNNBBKNF-KELGLJHESA-M
MW422.41 g/mol
LogP-0.37
Rot. Bonds4

About sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate

sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate (PubChem CID 67194734) has the molecular formula C21H23N2NaO6 and a molecular weight of 422.41 g/mol. Its IUPAC name is sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate.

Molecular Properties

Compound Namesodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate
PubChem CID67194734
Molecular FormulaC21H23N2NaO6
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Namesodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate
SMILESCC(=O)N1c2ccc(-c3occc3C(=O)[O-])cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.[Na+]
InChIInChI=1S/C21H24N2O6.Na/c1-11(2)29-21(27)22-17-9-12(3)23(13(4)24)18-6-5-14(10-16(17)18)19-15(20(25)26)7-8-28-19;/h5-8,10-12,17H,9H2,1-4H3,(H,22,27)(H,25,26);/q;+1/p-1/t12-,17+;/m1./s1
InChIKeyTWWCKOCNNBBKNF-KELGLJHESA-M
XLogP-0.37
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791
propan-2-yl N-[(2S,4R)-1-acetyl-6-(4-formylfuran-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 86669230
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
CID 140591772
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52935022
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
propan-2-yl N-[(2S,4R)-1-acetyl-6-(1-benzofuran-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141885
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
propan-2-yl N-[1-acetyl-2-methyl-6-[4-[(propan-2-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 123333686
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
CID 52934562

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate?
The IUPAC name of sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate (CID 67194734) is sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate.
What is the SMILES notation for sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate?
The canonical SMILES for sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate is CC(=O)N1c2ccc(-c3occc3C(=O)[O-])cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.[Na+].
What is the InChIKey of sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate?
The InChIKey is TWWCKOCNNBBKNF-KELGLJHESA-M. The full InChI is InChI=1S/C21H24N2O6.Na/c1-11(2)29-21(27)22-17-9-12(3)23(13(4)24)18-6-5-14(10-16(17)18)19-15(20(25)26)7-8-28-19;/h5-8,10-12,17H,9H2,1-4H3,(H,22,27)(H,25,26);/q;+1/p-1/t12-,17+;/m1./s1.
What are the key properties of sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate?
sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate has a molecular weight of 422.41 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]furan-3-carboxylate is sourced from PubChem (CID 67194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).