[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate

C17H15Cl2N3O4 — CID 66912493

IUPAC[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@@H](OC(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H15Cl2N3O4/c18-9-6-11(19)15-12(7-9)21-14(26-17(24)25)8-13(15)22-16(23)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,24,25)(H2,20,22,23)/t13-,14+/m0/s1
InChIKeyDNCILIQMYMIYEJ-UONOGXRCSA-N
MW396.23 g/mol
LogP4.69
Rot. Bonds3

About [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate

[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate (PubChem CID 66912493) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
PubChem CID66912493
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Name[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@@H](OC(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H15Cl2N3O4/c18-9-6-11(19)15-12(7-9)21-14(26-17(24)25)8-13(15)22-16(23)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,24,25)(H2,20,22,23)/t13-,14+/m0/s1
InChIKeyDNCILIQMYMIYEJ-UONOGXRCSA-N
XLogP4.69
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate with MolForge

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Related Compounds

5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747533
(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652954
5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10884071

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate (CID 66912493) is [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate is O=C(Nc1ccccc1)N[C@H]1C[C@@H](OC(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate?
The InChIKey is DNCILIQMYMIYEJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c18-9-6-11(19)15-12(7-9)21-14(26-17(24)25)8-13(15)22-16(23)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,24,25)(H2,20,22,23)/t13-,14+/m0/s1.
What are the key properties of [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate?
[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate has a molecular weight of 396.23 g/mol, XLogP of 4.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate is sourced from PubChem (CID 66912493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).