(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

C20H26ClN3O4 — CID 7600751

IUPAC(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCc1cc(C(=O)NNC(=O)CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)o1
InChIInChI=1S/C20H26ClN3O4/c1-11-3-15(12(2)28-11)17(26)24-23-16(25)9-22-18(27)19-5-13-4-14(6-19)8-20(21,7-13)10-19/h3,13-14H,4-10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t13-,14+,19?,20?
InChIKeyCIAGLZKKCBJVET-LWYUSKRHSA-N
MW407.90 g/mol
LogP2.35
Rot. Bonds4

About (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 7600751) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID7600751
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCc1cc(C(=O)NNC(=O)CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)o1
InChIInChI=1S/C20H26ClN3O4/c1-11-3-15(12(2)28-11)17(26)24-23-16(25)9-22-18(27)19-5-13-4-14(6-19)8-20(21,7-13)10-19/h3,13-14H,4-10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t13-,14+,19?,20?
InChIKeyCIAGLZKKCBJVET-LWYUSKRHSA-N
XLogP2.35
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (CID 7600751) is (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is Cc1cc(C(=O)NNC(=O)CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)o1.
What is the InChIKey of (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is CIAGLZKKCBJVET-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-11-3-15(12(2)28-11)17(26)24-23-16(25)9-22-18(27)19-5-13-4-14(6-19)8-20(21,7-13)10-19/h3,13-14H,4-10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t13-,14+,19?,20?.
What are the key properties of (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 7600751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).