N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide

C24H19N7O3 — CID 646243

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide
SMILESCc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1cnccn1)c1nnnn12
InChIInChI=1S/C24H19N7O3/c1-15-2-4-20-17(8-15)10-18(23-27-28-29-31(20)23)13-30(24(32)19-11-25-6-7-26-19)12-16-3-5-21-22(9-16)34-14-33-21/h2-11H,12-14H2,1H3
InChIKeyVGEXPYPORRALPR-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.95
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide (PubChem CID 646243) has the molecular formula C24H19N7O3 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide
PubChem CID646243
Molecular FormulaC24H19N7O3
Molecular Weight453.46 g/mol
Exact Mass453.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide
SMILESCc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1cnccn1)c1nnnn12
InChIInChI=1S/C24H19N7O3/c1-15-2-4-20-17(8-15)10-18(23-27-28-29-31(20)23)13-30(24(32)19-11-25-6-7-26-19)12-16-3-5-21-22(9-16)34-14-33-21/h2-11H,12-14H2,1H3
InChIKeyVGEXPYPORRALPR-UHFFFAOYSA-N
XLogP2.95
TPSA107.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide (CID 646243) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide is Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1cnccn1)c1nnnn12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is VGEXPYPORRALPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O3/c1-15-2-4-20-17(8-15)10-18(23-27-28-29-31(20)23)13-30(24(32)19-11-25-6-7-26-19)12-16-3-5-21-22(9-16)34-14-33-21/h2-11H,12-14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 646243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).