(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide

C23H28N4O2 — CID 98215106

IUPAC(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2
InChIInChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1
InChIKeyBOXBJOORCRUKLG-YUOVDFJASA-N
MW392.50 g/mol
LogP3.59
Rot. Bonds4

About (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide (PubChem CID 98215106) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
PubChem CID98215106
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2
InChIInChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1
InChIKeyBOXBJOORCRUKLG-YUOVDFJASA-N
XLogP3.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide (CID 98215106) is (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide is CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2.
What is the InChIKey of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The InChIKey is BOXBJOORCRUKLG-YUOVDFJASA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 98215106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).