(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C29H28N4O2 — CID 153074875

IUPAC(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(N1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ccccc12)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O2/c34-28(17-21-18-30-27-14-8-7-13-26(21)27)32-24-15-16-25(32)20-31(19-24)29(35)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,18,24-25,30H,15-17,19-20H2/t24-,25+
InChIKeyVMCDVIKMSQQMIV-PLQXJYEYSA-N
MW464.57 g/mol
LogP5.34
Rot. Bonds4

About (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 153074875) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID153074875
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(N1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ccccc12)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O2/c34-28(17-21-18-30-27-14-8-7-13-26(21)27)32-24-15-16-25(32)20-31(19-24)29(35)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,18,24-25,30H,15-17,19-20H2/t24-,25+
InChIKeyVMCDVIKMSQQMIV-PLQXJYEYSA-N
XLogP5.34
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
(2R)-1-benzyl-4-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
CID 124948614
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361
2-(1H-indol-3-yl)-1-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121195484
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134023907
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 153074875) is (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is O=C(N1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ccccc12)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is VMCDVIKMSQQMIV-PLQXJYEYSA-N. The full InChI is InChI=1S/C29H28N4O2/c34-28(17-21-18-30-27-14-8-7-13-26(21)27)32-24-15-16-25(32)20-31(19-24)29(35)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,18,24-25,30H,15-17,19-20H2/t24-,25+.
What are the key properties of (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 153074875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).