N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

C27H27N5O5 — CID 53210488

IUPACN-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c13)CN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C27H27N5O5/c1-3-31-22-10-11-30(14-17-4-7-19(35-2)8-5-17)15-21(22)27(34)32-26(31)20(13-28-32)25(33)29-18-6-9-23-24(12-18)37-16-36-23/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,29,33)
InChIKeyAPYMNIPZDFRPHR-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 53210488) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID53210488
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c13)CN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C27H27N5O5/c1-3-31-22-10-11-30(14-17-4-7-19(35-2)8-5-17)15-21(22)27(34)32-26(31)20(13-28-32)25(33)29-18-6-9-23-24(12-18)37-16-36-23/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,29,33)
InChIKeyAPYMNIPZDFRPHR-UHFFFAOYSA-N
XLogP3.06
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide with MolForge

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Related Compounds

11-benzyl-2-ethyl-N-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053558
11-benzyl-2-ethyl-N-(3-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053565
N-(4-methoxyphenyl)-11-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089220
11-benzyl-N-(3-methoxyphenyl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053652
11-benzyl-2-ethyl-8-oxo-N-(3-propan-2-yloxypropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053560
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111024
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
N-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382307
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 53210488) is N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c13)CN(Cc1ccc(OC)cc1)CC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is APYMNIPZDFRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-3-31-22-10-11-30(14-17-4-7-19(35-2)8-5-17)15-21(22)27(34)32-26(31)20(13-28-32)25(33)29-18-6-9-23-24(12-18)37-16-36-23/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 53210488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).