N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide

C28H35N5O3 — CID 167852254

IUPACN-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide
SMILESO=C(NNC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1n[nH]c2c1CCCC2
InChIInChI=1S/C28H35N5O3/c34-25(32-33-26(35)24-21-8-4-5-9-22(21)30-31-24)23(13-17-6-2-1-3-7-17)29-27(36)28-14-18-10-19(15-28)12-20(11-18)16-28/h1-3,6-7,18-20,23H,4-5,8-16H2,(H,29,36)(H,30,31)(H,32,34)(H,33,35)
InChIKeyUXHXTBATUNLUMY-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.99
Rot. Bonds6

About N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide

N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide (PubChem CID 167852254) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide
PubChem CID167852254
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide
SMILESO=C(NNC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1n[nH]c2c1CCCC2
InChIInChI=1S/C28H35N5O3/c34-25(32-33-26(35)24-21-8-4-5-9-22(21)30-31-24)23(13-17-6-2-1-3-7-17)29-27(36)28-14-18-10-19(15-28)12-20(11-18)16-28/h1-3,6-7,18-20,23H,4-5,8-16H2,(H,29,36)(H,30,31)(H,32,34)(H,33,35)
InChIKeyUXHXTBATUNLUMY-UHFFFAOYSA-N
XLogP2.99
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 9322762
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
CID 75495605
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 5007630
N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 166414899
N-phenyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 53017362
N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 124628943
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112841611
N-[(2R)-2-(hydroxymethyl)-3-thiophen-3-ylpropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 97445497
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide (CID 167852254) is N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide is O=C(NNC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide?
The InChIKey is UXHXTBATUNLUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c34-25(32-33-26(35)24-21-8-4-5-9-22(21)30-31-24)23(13-17-6-2-1-3-7-17)29-27(36)28-14-18-10-19(15-28)12-20(11-18)16-28/h1-3,6-7,18-20,23H,4-5,8-16H2,(H,29,36)(H,30,31)(H,32,34)(H,33,35).
What are the key properties of N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide?
N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 167852254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).