cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone

C28H33N3O3 — CID 66715179

IUPACcyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCC(CN(C)C)CC4)c3c2)ccc1O
InChIInChI=1S/C28H33N3O3/c1-30(2)17-18-10-12-31(13-11-18)27-22-14-20(21-7-9-25(32)26(15-21)34-3)6-8-24(22)29-16-23(27)28(33)19-4-5-19/h6-9,14-16,18-19,32H,4-5,10-13,17H2,1-3H3
InChIKeyHGOLBSUJLUMWHR-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.99
Rot. Bonds7

About cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone

cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone (PubChem CID 66715179) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone
PubChem CID66715179
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namecyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCC(CN(C)C)CC4)c3c2)ccc1O
InChIInChI=1S/C28H33N3O3/c1-30(2)17-18-10-12-31(13-11-18)27-22-14-20(21-7-9-25(32)26(15-21)34-3)6-8-24(22)29-16-23(27)28(33)19-4-5-19/h6-9,14-16,18-19,32H,4-5,10-13,17H2,1-3H3
InChIKeyHGOLBSUJLUMWHR-UHFFFAOYSA-N
XLogP4.99
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone (CID 66715179) is cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone is COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCC(CN(C)C)CC4)c3c2)ccc1O.
What is the InChIKey of cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone?
The InChIKey is HGOLBSUJLUMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-30(2)17-18-10-12-31(13-11-18)27-22-14-20(21-7-9-25(32)26(15-21)34-3)6-8-24(22)29-16-23(27)28(33)19-4-5-19/h6-9,14-16,18-19,32H,4-5,10-13,17H2,1-3H3.
What are the key properties of cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone?
cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]methanone is sourced from PubChem (CID 66715179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).