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

C21H23ClN4O5 — CID 118652185

IUPACN-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccnnc3)OC[C@]2(CNC(=O)c2ccccc2Cl)O1
InChIInChI=1S/C21H23ClN4O5/c1-20(2)30-17-16(10-23-18(27)13-7-8-25-26-9-13)29-12-21(17,31-20)11-24-19(28)14-5-3-4-6-15(14)22/h3-9,16-17H,10-12H2,1-2H3,(H,23,27)(H,24,28)/t16-,17-,21+/m1/s1
InChIKeyLFRJWOBLPQEOJH-LZJOCLMNSA-N
MW446.89 g/mol
LogP1.58
Rot. Bonds6

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

N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide (PubChem CID 118652185) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide
PubChem CID118652185
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC NameN-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccnnc3)OC[C@]2(CNC(=O)c2ccccc2Cl)O1
InChIInChI=1S/C21H23ClN4O5/c1-20(2)30-17-16(10-23-18(27)13-7-8-25-26-9-13)29-12-21(17,31-20)11-24-19(28)14-5-3-4-6-15(14)22/h3-9,16-17H,10-12H2,1-2H3,(H,23,27)(H,24,28)/t16-,17-,21+/m1/s1
InChIKeyLFRJWOBLPQEOJH-LZJOCLMNSA-N
XLogP1.58
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide (CID 118652185) is N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccnnc3)OC[C@]2(CNC(=O)c2ccccc2Cl)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
The InChIKey is LFRJWOBLPQEOJH-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-20(2)30-17-16(10-23-18(27)13-7-8-25-26-9-13)29-12-21(17,31-20)11-24-19(28)14-5-3-4-6-15(14)22/h3-9,16-17H,10-12H2,1-2H3,(H,23,27)(H,24,28)/t16-,17-,21+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-3a-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 118652185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).