propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate

C26H37N3O3 — CID 118263854

IUPACpropan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCOC1CN(c2nc3ccc(C)cc3cc2C(=O)OC(C)C)CCC1NC1CCCCC1
InChIInChI=1S/C26H37N3O3/c1-17(2)32-26(30)21-15-19-14-18(3)10-11-22(19)28-25(21)29-13-12-23(24(16-29)31-4)27-20-8-6-5-7-9-20/h10-11,14-15,17,20,23-24,27H,5-9,12-13,16H2,1-4H3
InChIKeyCLRXGWFAQYJWRY-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.62
Rot. Bonds6

About propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate

propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 118263854) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID118263854
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Namepropan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCOC1CN(c2nc3ccc(C)cc3cc2C(=O)OC(C)C)CCC1NC1CCCCC1
InChIInChI=1S/C26H37N3O3/c1-17(2)32-26(30)21-15-19-14-18(3)10-11-22(19)28-25(21)29-13-12-23(24(16-29)31-4)27-20-8-6-5-7-9-20/h10-11,14-15,17,20,23-24,27H,5-9,12-13,16H2,1-4H3
InChIKeyCLRXGWFAQYJWRY-UHFFFAOYSA-N
XLogP4.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate (CID 118263854) is propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate is COC1CN(c2nc3ccc(C)cc3cc2C(=O)OC(C)C)CCC1NC1CCCCC1.
What is the InChIKey of propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is CLRXGWFAQYJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17(2)32-26(30)21-15-19-14-18(3)10-11-22(19)28-25(21)29-13-12-23(24(16-29)31-4)27-20-8-6-5-7-9-20/h10-11,14-15,17,20,23-24,27H,5-9,12-13,16H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 118263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).