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

C27H28N4O5 — CID 118652018

IUPACN-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H28N4O5/c1-26(2)35-23-22(15-28-25(33)21-12-13-30-31-14-21)34-17-27(23,36-26)16-29-24(32)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14,22-23H,15-17H2,1-2H3,(H,28,33)(H,29,32)/t22-,23-,27+/m1/s1
InChIKeyPHZPISWANDJKMV-NOTUOJBMSA-N
MW488.54 g/mol
LogP2.59
Rot. Bonds7

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

N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide (PubChem CID 118652018) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide
PubChem CID118652018
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H28N4O5/c1-26(2)35-23-22(15-28-25(33)21-12-13-30-31-14-21)34-17-27(23,36-26)16-29-24(32)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14,22-23H,15-17H2,1-2H3,(H,28,33)(H,29,32)/t22-,23-,27+/m1/s1
InChIKeyPHZPISWANDJKMV-NOTUOJBMSA-N
XLogP2.59
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide (CID 118652018) is N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-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)c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
The InChIKey is PHZPISWANDJKMV-NOTUOJBMSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-26(2)35-23-22(15-28-25(33)21-12-13-30-31-14-21)34-17-27(23,36-26)16-29-24(32)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14,22-23H,15-17H2,1-2H3,(H,28,33)(H,29,32)/t22-,23-,27+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide?
N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-2,2-dimethyl-3a-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 118652018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).