methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate

C24H20N2O7 — CID 42784693

IUPACmethyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccc2c1OCO2
InChIInChI=1S/C24H20N2O7/c1-29-24(28)17-7-8-25-10-18(17)23(27)26(11-15-5-6-19-21(9-15)32-13-30-19)12-16-3-2-4-20-22(16)33-14-31-20/h2-10H,11-14H2,1H3
InChIKeyHCIUTULNBIIUJH-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.17
Rot. Bonds6

About methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate

methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate (PubChem CID 42784693) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate
PubChem CID42784693
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Namemethyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccc2c1OCO2
InChIInChI=1S/C24H20N2O7/c1-29-24(28)17-7-8-25-10-18(17)23(27)26(11-15-5-6-19-21(9-15)32-13-30-19)12-16-3-2-4-20-22(16)33-14-31-20/h2-10H,11-14H2,1H3
InChIKeyHCIUTULNBIIUJH-UHFFFAOYSA-N
XLogP3.17
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24718455
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 131947521
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 46990396
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4583123
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate (CID 42784693) is methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate is COC(=O)c1ccncc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccc2c1OCO2.
What is the InChIKey of methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate?
The InChIKey is HCIUTULNBIIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-29-24(28)17-7-8-25-10-18(17)23(27)26(11-15-5-6-19-21(9-15)32-13-30-19)12-16-3-2-4-20-22(16)33-14-31-20/h2-10H,11-14H2,1H3.
What are the key properties of methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate?
methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate has a molecular weight of 448.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate is sourced from PubChem (CID 42784693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).