[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C41H40N4O5 — CID 130273933

IUPAC[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1cc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cn2c1
InChIInChI=1S/C41H40N4O5/c1-23-15-33(38-42-34(22-45(38)21-23)39(46)43-36-27-17-24-16-25(19-27)20-28(36)18-24)31-11-5-10-30-32(40(44-37(30)31)50-41(47)48)12-6-14-49-35-13-4-8-26-7-2-3-9-29(26)35/h2-5,7-11,13,15,21-22,24-25,27-28,36,44H,6,12,14,16-20H2,1H3,(H,43,46)(H,47,48)
InChIKeyWMRNTCFFGCXBFD-UHFFFAOYSA-N
MW668.79 g/mol
LogP8.57
Rot. Bonds9

About [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273933) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273933
Molecular FormulaC41H40N4O5
Molecular Weight668.79 g/mol
Exact Mass668.30
IUPAC Name[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1cc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cn2c1
InChIInChI=1S/C41H40N4O5/c1-23-15-33(38-42-34(22-45(38)21-23)39(46)43-36-27-17-24-16-25(19-27)20-28(36)18-24)31-11-5-10-30-32(40(44-37(30)31)50-41(47)48)12-6-14-49-35-13-4-8-26-7-2-3-9-29(26)35/h2-5,7-11,13,15,21-22,24-25,27-28,36,44H,6,12,14,16-20H2,1H3,(H,43,46)(H,47,48)
InChIKeyWMRNTCFFGCXBFD-UHFFFAOYSA-N
XLogP8.57
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273933) is [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is Cc1cc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cn2c1.
What is the InChIKey of [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is WMRNTCFFGCXBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O5/c1-23-15-33(38-42-34(22-45(38)21-23)39(46)43-36-27-17-24-16-25(19-27)20-28(36)18-24)31-11-5-10-30-32(40(44-37(30)31)50-41(47)48)12-6-14-49-35-13-4-8-26-7-2-3-9-29(26)35/h2-5,7-11,13,15,21-22,24-25,27-28,36,44H,6,12,14,16-20H2,1H3,(H,43,46)(H,47,48).
What are the key properties of [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 668.79 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2-adamantylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-8-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).