[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

C21H32N3O3+ — CID 7872614

IUPAC[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@@H](c1ccco1)[NH+](C)C)(C3)C2
InChIInChI=1S/C21H31N3O3/c1-14(25)23-21-10-15-7-16(11-21)9-20(8-15,13-21)19(26)22-12-17(24(2)3)18-5-4-6-27-18/h4-6,15-17H,7-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t15-,16+,17-,20?,21?/m0/s1
InChIKeyQQYANPIIHVTJET-WGWNNVQWSA-O
MW374.51 g/mol
LogP1.06
Rot. Bonds6

About [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 7872614) has the molecular formula C21H32N3O3+ and a molecular weight of 374.51 g/mol. Its IUPAC name is [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID7872614
Molecular FormulaC21H32N3O3+
Molecular Weight374.51 g/mol
Exact Mass374.24
IUPAC Name[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@@H](c1ccco1)[NH+](C)C)(C3)C2
InChIInChI=1S/C21H31N3O3/c1-14(25)23-21-10-15-7-16(11-21)9-20(8-15,13-21)19(26)22-12-17(24(2)3)18-5-4-6-27-18/h4-6,15-17H,7-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t15-,16+,17-,20?,21?/m0/s1
InChIKeyQQYANPIIHVTJET-WGWNNVQWSA-O
XLogP1.06
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium with MolForge

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Related Compounds

3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
CID 98408155
(5S,7R)-3-acetamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]adamantane-1-carboxamide
CID 25495003
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
CID 17485108
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
CID 42944694
3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46199851
3-acetamido-N-[2-(3-methoxyphenoxy)ethyl]adamantane-1-carboxamide
CID 16765908
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 40752691
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
CID 25361275
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]adamantane-1-carboxamide
CID 4880413

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 7872614) is [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@@H](c1ccco1)[NH+](C)C)(C3)C2.
What is the InChIKey of [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is QQYANPIIHVTJET-WGWNNVQWSA-O. The full InChI is InChI=1S/C21H31N3O3/c1-14(25)23-21-10-15-7-16(11-21)9-20(8-15,13-21)19(26)22-12-17(24(2)3)18-5-4-6-27-18/h4-6,15-17H,7-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t15-,16+,17-,20?,21?/m0/s1.
What are the key properties of [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 374.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 7872614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).