4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

C34H46N6O2 — CID 66863163

IUPAC4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)C1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C34H46N6O2/c1-33(2,3)25-10-12-38(13-11-25)26-8-9-29(36-21-26)39-14-15-40(28-7-5-4-6-27(28)39)32(42)37-30-23-16-22-17-24(30)20-34(18-22,19-23)31(35)41/h4-9,21-25,30H,10-20H2,1-3H3,(H2,35,41)(H,37,42)/t22?,23-,24+,30?,34?
InChIKeyWNEHFFBWUARVBM-HQIZGAAOSA-N
MW570.78 g/mol
LogP5.69
Rot. Bonds4

About 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 66863163) has the molecular formula C34H46N6O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID66863163
Molecular FormulaC34H46N6O2
Molecular Weight570.78 g/mol
Exact Mass570.37
IUPAC Name4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)C1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C34H46N6O2/c1-33(2,3)25-10-12-38(13-11-25)26-8-9-29(36-21-26)39-14-15-40(28-7-5-4-6-27(28)39)32(42)37-30-23-16-22-17-24(30)20-34(18-22,19-23)31(35)41/h4-9,21-25,30H,10-20H2,1-3H3,(H2,35,41)(H,37,42)/t22?,23-,24+,30?,34?
InChIKeyWNEHFFBWUARVBM-HQIZGAAOSA-N
XLogP5.69
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate
CID 66863807
ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
CID 66863020
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863810
N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863487
N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 77198748
(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
CID 66863284
N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 143862154
tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 58102042
2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
CID 58102040
4-(5-morpholin-4-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68734345
N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863322

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 66863163) is 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is CC(C)(C)C1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is WNEHFFBWUARVBM-HQIZGAAOSA-N. The full InChI is InChI=1S/C34H46N6O2/c1-33(2,3)25-10-12-38(13-11-25)26-8-9-29(36-21-26)39-14-15-40(28-7-5-4-6-27(28)39)32(42)37-30-23-16-22-17-24(30)20-34(18-22,19-23)31(35)41/h4-9,21-25,30H,10-20H2,1-3H3,(H2,35,41)(H,37,42)/t22?,23-,24+,30?,34?.
What are the key properties of 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 66863163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).