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

C26H37N3O3 — CID 118263864

IUPACpropan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCc1ccc2nc(N3CCC(NC4CCCCC4)C(CO)C3)c(C(=O)OC(C)C)cc2c1
InChIInChI=1S/C26H37N3O3/c1-17(2)32-26(31)22-14-19-13-18(3)9-10-23(19)28-25(22)29-12-11-24(20(15-29)16-30)27-21-7-5-4-6-8-21/h9-10,13-14,17,20-21,24,27,30H,4-8,11-12,15-16H2,1-3H3
InChIKeyUFSTVCMRDJRFDO-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.22
Rot. Bonds6

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

propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 118263864) 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-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID118263864
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Namepropan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCc1ccc2nc(N3CCC(NC4CCCCC4)C(CO)C3)c(C(=O)OC(C)C)cc2c1
InChIInChI=1S/C26H37N3O3/c1-17(2)32-26(31)22-14-19-13-18(3)9-10-23(19)28-25(22)29-12-11-24(20(15-29)16-30)27-21-7-5-4-6-8-21/h9-10,13-14,17,20-21,24,27,30H,4-8,11-12,15-16H2,1-3H3
InChIKeyUFSTVCMRDJRFDO-UHFFFAOYSA-N
XLogP4.22
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate (CID 118263864) is propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate is Cc1ccc2nc(N3CCC(NC4CCCCC4)C(CO)C3)c(C(=O)OC(C)C)cc2c1.
What is the InChIKey of propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is UFSTVCMRDJRFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17(2)32-26(31)22-14-19-13-18(3)9-10-23(19)28-25(22)29-12-11-24(20(15-29)16-30)27-21-7-5-4-6-8-21/h9-10,13-14,17,20-21,24,27,30H,4-8,11-12,15-16H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 118263864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).