(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide

C23H33ClN2O2 — CID 23375813

IUPAC(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H33ClN2O2/c24-23-10-17-4-18(11-23)9-22(8-17,13-23)20(28)26-25-19(27)12-21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,25,27)(H,26,28)/t14?,15?,16?,17-,18-,21?,22?,23?/m0/s1
InChIKeyVXLCJMTWQORQQB-ILXADSSFSA-N
MW404.98 g/mol
LogP4.32
Rot. Bonds3

About (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide

(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide (PubChem CID 23375813) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide.

Molecular Properties

Compound Name(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
PubChem CID23375813
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H33ClN2O2/c24-23-10-17-4-18(11-23)9-22(8-17,13-23)20(28)26-25-19(27)12-21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,25,27)(H,26,28)/t14?,15?,16?,17-,18-,21?,22?,23?/m0/s1
InChIKeyVXLCJMTWQORQQB-ILXADSSFSA-N
XLogP4.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
CID 15998261
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
N'-[2-(1-adamantyl)acetyl]-2-cyclopentylacetohydrazide
CID 5021273
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 23350801
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
CID 7808940
N'-butanoyladamantane-1-carbohydrazide
CID 24538351

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide?
The IUPAC name of (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide (CID 23375813) is (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide.
What is the SMILES notation for (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide?
The canonical SMILES for (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide?
The InChIKey is VXLCJMTWQORQQB-ILXADSSFSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c24-23-10-17-4-18(11-23)9-22(8-17,13-23)20(28)26-25-19(27)12-21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,25,27)(H,26,28)/t14?,15?,16?,17-,18-,21?,22?,23?/m0/s1.
What are the key properties of (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide?
(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide has a molecular weight of 404.98 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide is sourced from PubChem (CID 23375813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).