ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate

C33H42N6O4 — CID 66863807

IUPACethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H42N6O4/c1-2-43-30(40)22-9-11-37(12-10-22)25-7-8-28(35-20-25)38-13-14-39(27-6-4-3-5-26(27)38)32(42)36-29-23-15-21-16-24(29)19-33(17-21,18-23)31(34)41/h3-8,20-24,29H,2,9-19H2,1H3,(H2,34,41)(H,36,42)/t21?,23-,24+,29?,33?
InChIKeyBJGMFJVBTSLHOM-HMIBQDARSA-N
MW586.74 g/mol
LogP4.21
Rot. Bonds6

About ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate (PubChem CID 66863807) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate
PubChem CID66863807
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Nameethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H42N6O4/c1-2-43-30(40)22-9-11-37(12-10-22)25-7-8-28(35-20-25)38-13-14-39(27-6-4-3-5-26(27)38)32(42)36-29-23-15-21-16-24(29)19-33(17-21,18-23)31(34)41/h3-8,20-24,29H,2,9-19H2,1H3,(H2,34,41)(H,36,42)/t21?,23-,24+,29?,33?
InChIKeyBJGMFJVBTSLHOM-HMIBQDARSA-N
XLogP4.21
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863163
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
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
tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68735709
N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67414184

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate (CID 66863807) is ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate is CCOC(=O)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 ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate?
The InChIKey is BJGMFJVBTSLHOM-HMIBQDARSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-2-43-30(40)22-9-11-37(12-10-22)25-7-8-28(35-20-25)38-13-14-39(27-6-4-3-5-26(27)38)32(42)36-29-23-15-21-16-24(29)19-33(17-21,18-23)31(34)41/h3-8,20-24,29H,2,9-19H2,1H3,(H2,34,41)(H,36,42)/t21?,23-,24+,29?,33?.
What are the key properties of ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 66863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).