methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C22H32N4O3 — CID 163776662

IUPACmethyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(/C(C)=C/N(N)C3CC3)c(OCC3CNC3)c2CC[C@@H]1C
InChIInChI=1S/C22H32N4O3/c1-14(12-25(23)17-5-6-17)18-8-9-20-19(21(18)29-13-16-10-24-11-16)7-4-15(2)26(20)22(27)28-3/h8-9,12,15-17,24H,4-7,10-11,13,23H2,1-3H3/b14-12+/t15-/m0/s1
InChIKeyMLBIGPDOYBDZSI-ZQHYZAEZSA-N
MW400.52 g/mol
LogP2.89
Rot. Bonds6

About methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 163776662) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID163776662
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Namemethyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(/C(C)=C/N(N)C3CC3)c(OCC3CNC3)c2CC[C@@H]1C
InChIInChI=1S/C22H32N4O3/c1-14(12-25(23)17-5-6-17)18-8-9-20-19(21(18)29-13-16-10-24-11-16)7-4-15(2)26(20)22(27)28-3/h8-9,12,15-17,24H,4-7,10-11,13,23H2,1-3H3/b14-12+/t15-/m0/s1
InChIKeyMLBIGPDOYBDZSI-ZQHYZAEZSA-N
XLogP2.89
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086533
methyl 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123428424
methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086547
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086468
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075470
methyl (2S)-5-(cyclopentylmethoxy)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086371
methyl (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086454
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816
methyl (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123844729

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 163776662) is methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(/C(C)=C/N(N)C3CC3)c(OCC3CNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MLBIGPDOYBDZSI-ZQHYZAEZSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14(12-25(23)17-5-6-17)18-8-9-20-19(21(18)29-13-16-10-24-11-16)7-4-15(2)26(20)22(27)28-3/h8-9,12,15-17,24H,4-7,10-11,13,23H2,1-3H3/b14-12+/t15-/m0/s1.
What are the key properties of methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 163776662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).