N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide

C21H26N4O3 — CID 122561871

IUPACN-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide
SMILESCO[C@@]12CC[C@@H](NC(=O)c3ccccc3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2
InChIInChI=1S/C21H26N4O3/c1-14-13-22-18(23-14)20(27)25-11-10-21(28-2)9-8-16(12-17(21)25)24-19(26)15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t16-,17+,21-/m1/s1
InChIKeyTXFZQPZBHIUBQZ-LLGFUMIMSA-N
MW382.46 g/mol
LogP2.30
Rot. Bonds4

About N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide

N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide (PubChem CID 122561871) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide.

Molecular Properties

Compound NameN-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide
PubChem CID122561871
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide
SMILESCO[C@@]12CC[C@@H](NC(=O)c3ccccc3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2
InChIInChI=1S/C21H26N4O3/c1-14-13-22-18(23-14)20(27)25-11-10-21(28-2)9-8-16(12-17(21)25)24-19(26)15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t16-,17+,21-/m1/s1
InChIKeyTXFZQPZBHIUBQZ-LLGFUMIMSA-N
XLogP2.30
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide with MolForge

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Related Compounds

[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
N-[(3aR,6R,7aS)-3a-methoxy-1-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]acetamide
CID 122559192
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
N-[(3aR,6R,7aS)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 122569564
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-fluorophenyl)methanone
CID 119059447
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[(3aR,6R,7aS)-3a-methoxy-1-[(5-methylfuran-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122560015
N-[1-(3-phenylfuran-2-carbonyl)piperidin-4-yl]benzamide
CID 30545510
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 118776041
4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
CID 118786906
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 118791548

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide?
The IUPAC name of N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide (CID 122561871) is N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide.
What is the SMILES notation for N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide?
The canonical SMILES for N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide is CO[C@@]12CC[C@@H](NC(=O)c3ccccc3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2.
What is the InChIKey of N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide?
The InChIKey is TXFZQPZBHIUBQZ-LLGFUMIMSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-13-22-18(23-14)20(27)25-11-10-21(28-2)9-8-16(12-17(21)25)24-19(26)15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t16-,17+,21-/m1/s1.
What are the key properties of N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide?
N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6R,7aS)-3a-methoxy-1-(5-methyl-1H-imidazole-2-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]benzamide is sourced from PubChem (CID 122561871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).