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]-1H-indazole-3-carboxamide

C21H28N4O3 — CID 110143682

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]-1H-indazole-3-carboxamide
SMILESCC(=O)N1[C@@H](CNC(=O)c2n[nH]c3ccccc23)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12
InChIInChI=1S/C21H28N4O3/c1-13(26)25-14(11-21(2)17(25)9-5-6-10-18(21)27)12-22-20(28)19-15-7-3-4-8-16(15)23-24-19/h3-4,7-8,14,17-18,27H,5-6,9-12H2,1-2H3,(H,22,28)(H,23,24)/t14-,17-,18+,21-/m1/s1
InChIKeyFKHOCUXXQJLQJO-WMIGDMCZSA-N
MW384.48 g/mol
LogP2.22
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]-1H-indazole-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]-1H-indazole-3-carboxamide (PubChem CID 110143682) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 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]-1H-indazole-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]-1H-indazole-3-carboxamide
PubChem CID110143682
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
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]-1H-indazole-3-carboxamide
SMILESCC(=O)N1[C@@H](CNC(=O)c2n[nH]c3ccccc23)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12
InChIInChI=1S/C21H28N4O3/c1-13(26)25-14(11-21(2)17(25)9-5-6-10-18(21)27)12-22-20(28)19-15-7-3-4-8-16(15)23-24-19/h3-4,7-8,14,17-18,27H,5-6,9-12H2,1-2H3,(H,22,28)(H,23,24)/t14-,17-,18+,21-/m1/s1
InChIKeyFKHOCUXXQJLQJO-WMIGDMCZSA-N
XLogP2.22
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-1H-indazole-3-carboxamide with MolForge

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Related Compounds

N-[2-(2-ethylpiperidin-1-yl)ethyl]-1H-indazole-3-carboxamide
CID 154737859
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
N-(3-hydroxy-2,2-dimethylcyclobutyl)-1H-indazole-3-carboxamide
CID 114631317
N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-indazole-3-carboxamide
CID 110134597
N-[[(4aS,7aR)-1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-1H-indazole-3-carboxamide
CID 87053455
N-[(1-methylcyclobutyl)methyl]-1H-indazole-3-carboxamide
CID 103737418
N-(2-cyclopentylethyl)-1H-indazole-3-carboxamide
CID 60735601
N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
CID 4877074
N-(2,6-dimethylpiperidin-1-yl)-1H-indazole-3-carboxamide
CID 78974865
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
CID 60598271
N-(1-acetylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10108057
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95329398

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]-1H-indazole-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]-1H-indazole-3-carboxamide (CID 110143682) 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]-1H-indazole-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]-1H-indazole-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]-1H-indazole-3-carboxamide is CC(=O)N1[C@@H](CNC(=O)c2n[nH]c3ccccc23)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]-1H-indazole-3-carboxamide?
The InChIKey is FKHOCUXXQJLQJO-WMIGDMCZSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(26)25-14(11-21(2)17(25)9-5-6-10-18(21)27)12-22-20(28)19-15-7-3-4-8-16(15)23-24-19/h3-4,7-8,14,17-18,27H,5-6,9-12H2,1-2H3,(H,22,28)(H,23,24)/t14-,17-,18+,21-/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]-1H-indazole-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]-1H-indazole-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]-1H-indazole-3-carboxamide is sourced from PubChem (CID 110143682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).