(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide

C27H26N2O3 — CID 7232433

IUPAC(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C27H26N2O3/c30-25(28-24-7-3-5-20-4-1-2-6-23(20)24)27-15-18-12-19(16-27)14-26(13-18,17-27)21-8-10-22(11-9-21)29(31)32/h1-11,18-19H,12-17H2,(H,28,30)/t18-,19+,26?,27?
InChIKeyUGLONTROPBOOLD-WANOEJIPSA-N
MW426.52 g/mol
LogP6.22
Rot. Bonds4

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

(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide (PubChem CID 7232433) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
PubChem CID7232433
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C27H26N2O3/c30-25(28-24-7-3-5-20-4-1-2-6-23(20)24)27-15-18-12-19(16-27)14-26(13-18,17-27)21-8-10-22(11-9-21)29(31)32/h1-11,18-19H,12-17H2,(H,28,30)/t18-,19+,26?,27?
InChIKeyUGLONTROPBOOLD-WANOEJIPSA-N
XLogP6.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
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
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
N-(1,3-dioxoisoindol-4-yl)-3-phenyladamantane-1-carboxamide
CID 3547082
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide (CID 7232433) is (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide is O=C(Nc1cccc2ccccc12)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is UGLONTROPBOOLD-WANOEJIPSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-25(28-24-7-3-5-20-4-1-2-6-23(20)24)27-15-18-12-19(16-27)14-26(13-18,17-27)21-8-10-22(11-9-21)29(31)32/h1-11,18-19H,12-17H2,(H,28,30)/t18-,19+,26?,27?.
What are the key properties of (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide?
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).