N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C18H28N4O3 — CID 155900122

IUPACN-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=O)N1[C@@H](CNC(=O)c2ccnn2C)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12
InChIInChI=1S/C18H28N4O3/c1-12(23)22-13(11-19-17(25)14-8-9-20-21(14)3)10-18(2)15(22)6-4-5-7-16(18)24/h8-9,13,15-16,24H,4-7,10-11H2,1-3H3,(H,19,25)/t13-,15-,16+,18-/m1/s1
InChIKeyGTSXOFDYBVQQLJ-NYCLONFESA-N
MW348.45 g/mol
LogP1.08
Rot. Bonds3

About N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155900122) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID155900122
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=O)N1[C@@H](CNC(=O)c2ccnn2C)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12
InChIInChI=1S/C18H28N4O3/c1-12(23)22-13(11-19-17(25)14-8-9-20-21(14)3)10-18(2)15(22)6-4-5-7-16(18)24/h8-9,13,15-16,24H,4-7,10-11H2,1-3H3,(H,19,25)/t13-,15-,16+,18-/m1/s1
InChIKeyGTSXOFDYBVQQLJ-NYCLONFESA-N
XLogP1.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 155900122) is N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is CC(=O)N1[C@@H](CNC(=O)c2ccnn2C)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12.
What is the InChIKey of N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GTSXOFDYBVQQLJ-NYCLONFESA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(23)22-13(11-19-17(25)14-8-9-20-21(14)3)10-18(2)15(22)6-4-5-7-16(18)24/h8-9,13,15-16,24H,4-7,10-11H2,1-3H3,(H,19,25)/t13-,15-,16+,18-/m1/s1.
What are the key properties of N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3aR,4S,8aR)-1-acetyl-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).