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

C21H28N4O3 — CID 122559192

IUPACN-[(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
SMILESCO[C@@]12CC[C@@H](NC(C)=O)C[C@@H]1N(C(=O)Cc1cnc3c(C)cccn13)CC2
InChIInChI=1S/C21H28N4O3/c1-14-5-4-9-24-17(13-22-20(14)24)12-19(27)25-10-8-21(28-3)7-6-16(11-18(21)25)23-15(2)26/h4-5,9,13,16,18H,6-8,10-12H2,1-3H3,(H,23,26)/t16-,18+,21-/m1/s1
InChIKeyOESSHNDQHYRUFP-PLMTUMEDSA-N
MW384.48 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 122559192) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID122559192
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(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
SMILESCO[C@@]12CC[C@@H](NC(C)=O)C[C@@H]1N(C(=O)Cc1cnc3c(C)cccn13)CC2
InChIInChI=1S/C21H28N4O3/c1-14-5-4-9-24-17(13-22-20(14)24)12-19(27)25-10-8-21(28-3)7-6-16(11-18(21)25)23-15(2)26/h4-5,9,13,16,18H,6-8,10-12H2,1-3H3,(H,23,26)/t16-,18+,21-/m1/s1
InChIKeyOESSHNDQHYRUFP-PLMTUMEDSA-N
XLogP1.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@@H](NC(C)=O)C[C@@H]1N(C(=O)Cc1cnc3c(C)cccn13)CC2.
What is the InChIKey of 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?
The InChIKey is OESSHNDQHYRUFP-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-5-4-9-24-17(13-22-20(14)24)12-19(27)25-10-8-21(28-3)7-6-16(11-18(21)25)23-15(2)26/h4-5,9,13,16,18H,6-8,10-12H2,1-3H3,(H,23,26)/t16-,18+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122559192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).