(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C27H38N4O2 — CID 52939874

IUPAC(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(Cc1ccccc1)C1CC2CC[C@@H](C1)N2C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C27H38N4O2/c1-30(16-17-5-3-2-4-6-17)23-11-21-7-8-22(12-23)31(21)26(33)29-24-19-9-18-10-20(24)15-27(13-18,14-19)25(28)32/h2-6,18-24H,7-16H2,1H3,(H2,28,32)(H,29,33)/t18?,19?,20?,21-,22?,23?,24?,27?/m0/s1
InChIKeyZOCJONFMNNBLRG-IQUZNRCSSA-N
MW450.63 g/mol
LogP3.50
Rot. Bonds5

About (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 52939874) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID52939874
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(Cc1ccccc1)C1CC2CC[C@@H](C1)N2C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C27H38N4O2/c1-30(16-17-5-3-2-4-6-17)23-11-21-7-8-22(12-23)31(21)26(33)29-24-19-9-18-10-20(24)15-27(13-18,14-19)25(28)32/h2-6,18-24H,7-16H2,1H3,(H2,28,32)(H,29,33)/t18?,19?,20?,21-,22?,23?,24?,27?/m0/s1
InChIKeyZOCJONFMNNBLRG-IQUZNRCSSA-N
XLogP3.50
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 52939874) is (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is CN(Cc1ccccc1)C1CC2CC[C@@H](C1)N2C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is ZOCJONFMNNBLRG-IQUZNRCSSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-30(16-17-5-3-2-4-6-17)23-11-21-7-8-22(12-23)31(21)26(33)29-24-19-9-18-10-20(24)15-27(13-18,14-19)25(28)32/h2-6,18-24H,7-16H2,1H3,(H2,28,32)(H,29,33)/t18?,19?,20?,21-,22?,23?,24?,27?/m0/s1.
What are the key properties of (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 52939874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).