4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide

C26H30N6O2 — CID 42632259

IUPAC4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H30N6O2/c27-21(8-18-13-28-14-29-18)24(33)31-32-25(34)23-9-20(19-3-1-2-4-22(19)30-23)26-10-15-5-16(11-26)7-17(6-15)12-26/h1-4,9,13-17,21H,5-8,10-12,27H2,(H,28,29)(H,31,33)(H,32,34)/t15?,16?,17?,21-,26?/m0/s1
InChIKeySECDBSFAJPITKB-KOQPJMIYSA-N
MW458.57 g/mol
LogP2.76
Rot. Bonds5

About 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide

4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide (PubChem CID 42632259) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide.

Molecular Properties

Compound Name4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide
PubChem CID42632259
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H30N6O2/c27-21(8-18-13-28-14-29-18)24(33)31-32-25(34)23-9-20(19-3-1-2-4-22(19)30-23)26-10-15-5-16(11-26)7-17(6-15)12-26/h1-4,9,13-17,21H,5-8,10-12,27H2,(H,28,29)(H,31,33)(H,32,34)/t15?,16?,17?,21-,26?/m0/s1
InChIKeySECDBSFAJPITKB-KOQPJMIYSA-N
XLogP2.76
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
CID 42631600
2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide
CID 42632262
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea
CID 118712508
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea
CID 118713339
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 118713338
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 21263186
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
(2S)-2-amino-3-(1H-imidazol-5-yl)-N'-naphthalen-2-ylsulfonylpropanehydrazide
CID 44591545
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18221370
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
CID 44582648

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide?
The IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide (CID 42632259) is 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide.
What is the SMILES notation for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide?
The canonical SMILES for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide is N[C@@H](Cc1cnc[nH]1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide?
The InChIKey is SECDBSFAJPITKB-KOQPJMIYSA-N. The full InChI is InChI=1S/C26H30N6O2/c27-21(8-18-13-28-14-29-18)24(33)31-32-25(34)23-9-20(19-3-1-2-4-22(19)30-23)26-10-15-5-16(11-26)7-17(6-15)12-26/h1-4,9,13-17,21H,5-8,10-12,27H2,(H,28,29)(H,31,33)(H,32,34)/t15?,16?,17?,21-,26?/m0/s1.
What are the key properties of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide?
4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide has a molecular weight of 458.57 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]quinoline-2-carbohydrazide is sourced from PubChem (CID 42632259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).