N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide

C22H24ClN3O5 — CID 118652009

IUPACN-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccncc2)O1
InChIInChI=1S/C22H24ClN3O5/c1-21(2)30-18-17(11-25-20(28)15-5-3-4-6-16(15)23)29-13-22(18,31-21)12-26-19(27)14-7-9-24-10-8-14/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-,22+/m1/s1
InChIKeyAUFLKEZODXLFOU-HMFYCAOWSA-N
MW445.90 g/mol
LogP2.18
Rot. Bonds6

About N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide

N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide (PubChem CID 118652009) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
PubChem CID118652009
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC NameN-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccncc2)O1
InChIInChI=1S/C22H24ClN3O5/c1-21(2)30-18-17(11-25-20(28)15-5-3-4-6-16(15)23)29-13-22(18,31-21)12-26-19(27)14-7-9-24-10-8-14/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-,22+/m1/s1
InChIKeyAUFLKEZODXLFOU-HMFYCAOWSA-N
XLogP2.18
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide (CID 118652009) is N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccncc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide?
The InChIKey is AUFLKEZODXLFOU-HMFYCAOWSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-21(2)30-18-17(11-25-20(28)15-5-3-4-6-16(15)23)29-13-22(18,31-21)12-26-19(27)14-7-9-24-10-8-14/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-,22+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide?
N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118652009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).