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

C29H31N5O4 — CID 42431465

IUPACN-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C29H31N5O4/c1-19-5-7-25-21(12-19)13-22(28(31-25)33(2)16-23-9-10-30-32-23)15-34(17-24-4-3-11-36-24)29(35)20-6-8-26-27(14-20)38-18-37-26/h5-10,12-14,24H,3-4,11,15-18H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyQDMDALFOUUODSW-DEOSSOPVSA-N
MW513.60 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 42431465) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42431465
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C29H31N5O4/c1-19-5-7-25-21(12-19)13-22(28(31-25)33(2)16-23-9-10-30-32-23)15-34(17-24-4-3-11-36-24)29(35)20-6-8-26-27(14-20)38-18-37-26/h5-10,12-14,24H,3-4,11,15-18H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyQDMDALFOUUODSW-DEOSSOPVSA-N
XLogP4.45
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45215274
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419
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
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45167203
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
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
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
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 42771544
N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42429857
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1077957
2-cyclopentyl-N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26333368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of 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?
The InChIKey is QDMDALFOUUODSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19-5-7-25-21(12-19)13-22(28(31-25)33(2)16-23-9-10-30-32-23)15-34(17-24-4-3-11-36-24)29(35)20-6-8-26-27(14-20)38-18-37-26/h5-10,12-14,24H,3-4,11,15-18H2,1-2H3,(H,30,32)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42431465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).