(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide

C20H23N3O3 — CID 46201205

IUPAC(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
SMILESN#CCCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C20H23N3O3/c21-6-1-7-22-18(24)20-11-14-8-15(12-20)10-19(9-14,13-20)16-2-4-17(5-3-16)23(25)26/h2-5,14-15H,1,7-13H2,(H,22,24)/t14-,15+,19?,20?
InChIKeyYYMPMTCEYGRZMV-JNKARSBBSA-N
MW353.42 g/mol
LogP3.46
Rot. Bonds5

About (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide

(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide (PubChem CID 46201205) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
PubChem CID46201205
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
SMILESN#CCCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C20H23N3O3/c21-6-1-7-22-18(24)20-11-14-8-15(12-20)10-19(9-14,13-20)16-2-4-17(5-3-16)23(25)26/h2-5,14-15H,1,7-13H2,(H,22,24)/t14-,15+,19?,20?
InChIKeyYYMPMTCEYGRZMV-JNKARSBBSA-N
XLogP3.46
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 7232433
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide (CID 46201205) is (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide is N#CCCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is YYMPMTCEYGRZMV-JNKARSBBSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-6-1-7-22-18(24)20-11-14-8-15(12-20)10-19(9-14,13-20)16-2-4-17(5-3-16)23(25)26/h2-5,14-15H,1,7-13H2,(H,22,24)/t14-,15+,19?,20?.
What are the key properties of (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide?
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 46201205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).