2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide

C27H28N4O6 — CID 122180022

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(N2CCOCC2)cnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O6/c32-27(30-15-20-16-34-22-3-1-2-4-24(22)37-20)21-12-19(31-7-9-33-10-8-31)14-29-26(21)28-13-18-5-6-23-25(11-18)36-17-35-23/h1-6,11-12,14,20H,7-10,13,15-17H2,(H,28,29)(H,30,32)/t20-/m0/s1
InChIKeyNYFFIGAXHHVRRJ-FQEVSTJZSA-N
MW504.54 g/mol
LogP2.83
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 122180022) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide
PubChem CID122180022
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(N2CCOCC2)cnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O6/c32-27(30-15-20-16-34-22-3-1-2-4-24(22)37-20)21-12-19(31-7-9-33-10-8-31)14-29-26(21)28-13-18-5-6-23-25(11-18)36-17-35-23/h1-6,11-12,14,20H,7-10,13,15-17H2,(H,28,29)(H,30,32)/t20-/m0/s1
InChIKeyNYFFIGAXHHVRRJ-FQEVSTJZSA-N
XLogP2.83
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide (CID 122180022) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2CCOCC2)cnc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is NYFFIGAXHHVRRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N4O6/c32-27(30-15-20-16-34-22-3-1-2-4-24(22)37-20)21-12-19(31-7-9-33-10-8-31)14-29-26(21)28-13-18-5-6-23-25(11-18)36-17-35-23/h1-6,11-12,14,20H,7-10,13,15-17H2,(H,28,29)(H,30,32)/t20-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 122180022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).