methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

C21H27N3O4 — CID 71016760

IUPACmethyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H](C)C[C@H](N)C3)ccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-12-8-13(22)10-23(9-12)17-7-6-15-18(20(17)27-2)24(14-4-5-14)11-16(19(15)25)21(26)28-3/h6-7,11-14H,4-5,8-10,22H2,1-3H3/t12-,13-/m0/s1
InChIKeyGSCLDKRSEBAJJK-STQMWFEESA-N
MW385.46 g/mol
LogP2.31
Rot. Bonds4

About methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 71016760) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID71016760
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H](C)C[C@H](N)C3)ccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-12-8-13(22)10-23(9-12)17-7-6-15-18(20(17)27-2)24(14-4-5-14)11-16(19(15)25)21(26)28-3/h6-7,11-14H,4-5,8-10,22H2,1-3H3/t12-,13-/m0/s1
InChIKeyGSCLDKRSEBAJJK-STQMWFEESA-N
XLogP2.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (CID 71016760) is methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H](C)C[C@H](N)C3)ccc2c1=O.
What is the InChIKey of methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is GSCLDKRSEBAJJK-STQMWFEESA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12-8-13(22)10-23(9-12)17-7-6-15-18(20(17)27-2)24(14-4-5-14)11-16(19(15)25)21(26)28-3/h6-7,11-14H,4-5,8-10,22H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71016760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).