N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C28H33N3O4 — CID 26342772

IUPACN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(CCC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C28H33N3O4/c1-19-6-8-20(9-7-19)10-11-27(32)31(17-23-5-4-12-33-23)16-22-13-21-14-25-26(35-18-34-25)15-24(21)29-28(22)30(2)3/h6-9,13-15,23H,4-5,10-12,16-18H2,1-3H3/t23-/m0/s1
InChIKeyDJADCFCJVYPLLE-QHCPKHFHSA-N
MW475.59 g/mol
LogP4.48
Rot. Bonds8

About N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide

N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 26342772) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID26342772
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(CCC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C28H33N3O4/c1-19-6-8-20(9-7-19)10-11-27(32)31(17-23-5-4-12-33-23)16-22-13-21-14-25-26(35-18-34-25)15-24(21)29-28(22)30(2)3/h6-9,13-15,23H,4-5,10-12,16-18H2,1-3H3/t23-/m0/s1
InChIKeyDJADCFCJVYPLLE-QHCPKHFHSA-N
XLogP4.48
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 56854668
2-cyclopentyl-N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26333368
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45167203
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
CID 56853594
(2S)-N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 26359031
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-(2-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26397869
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968507
4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55773459
N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42431465
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 71993848
4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
CID 119182305
N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 45226958

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 26342772) is N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide is Cc1ccc(CCC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is DJADCFCJVYPLLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-6-8-20(9-7-19)10-11-27(32)31(17-23-5-4-12-33-23)16-22-13-21-14-25-26(35-18-34-25)15-24(21)29-28(22)30(2)3/h6-9,13-15,23H,4-5,10-12,16-18H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 475.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 26342772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).