N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

C29H26N4O5 — CID 3188483

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1
InChIInChI=1S/C29H26N4O5/c1-36-23-10-8-22(9-11-23)27(28(34)32-16-20-5-3-2-4-6-20)33(29(35)24-17-30-13-14-31-24)18-21-7-12-25-26(15-21)38-19-37-25/h2-15,17,27H,16,18-19H2,1H3,(H,32,34)
InChIKeyWQKBSDIVXCUQCQ-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.91
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3188483) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3188483
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1
InChIInChI=1S/C29H26N4O5/c1-36-23-10-8-22(9-11-23)27(28(34)32-16-20-5-3-2-4-6-20)33(29(35)24-17-30-13-14-31-24)18-21-7-12-25-26(15-21)38-19-37-25/h2-15,17,27H,16,18-19H2,1H3,(H,32,34)
InChIKeyWQKBSDIVXCUQCQ-UHFFFAOYSA-N
XLogP3.91
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (CID 3188483) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is WQKBSDIVXCUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-36-23-10-8-22(9-11-23)27(28(34)32-16-20-5-3-2-4-6-20)33(29(35)24-17-30-13-14-31-24)18-21-7-12-25-26(15-21)38-19-37-25/h2-15,17,27H,16,18-19H2,1H3,(H,32,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3188483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).