N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C22H20N4O5 — CID 4907473

IUPACN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H20N4O5/c1-29-10-4-9-25-16(21(27)23-14-6-7-17-18(11-14)31-13-30-17)12-15-20(25)24-19-5-2-3-8-26(19)22(15)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,27)
InChIKeySKMZMEOPHHEOHX-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.67
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4907473) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4907473
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H20N4O5/c1-29-10-4-9-25-16(21(27)23-14-6-7-17-18(11-14)31-13-30-17)12-15-20(25)24-19-5-2-3-8-26(19)22(15)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,27)
InChIKeySKMZMEOPHHEOHX-UHFFFAOYSA-N
XLogP2.67
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4907473) is N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is SKMZMEOPHHEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-29-10-4-9-25-16(21(27)23-14-6-7-17-18(11-14)31-13-30-17)12-15-20(25)24-19-5-2-3-8-26(19)22(15)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 4907473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).