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

C35H47N7O4 — CID 66863020

IUPACethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C35H47N7O4/c1-4-46-32(44)34(2,3)40-13-11-39(12-14-40)26-9-10-29(37-22-26)41-15-16-42(28-8-6-5-7-27(28)41)33(45)38-30-24-17-23-18-25(30)21-35(19-23,20-24)31(36)43/h5-10,22-25,30H,4,11-21H2,1-3H3,(H2,36,43)(H,38,45)/t23?,24-,25+,30?,35?
InChIKeyUWGCYZNUSUCMPO-VJYDUFASSA-N
MW629.81 g/mol
LogP3.89
Rot. Bonds7

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

ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate (PubChem CID 66863020) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
PubChem CID66863020
Molecular FormulaC35H47N7O4
Molecular Weight629.81 g/mol
Exact Mass629.37
IUPAC Nameethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C35H47N7O4/c1-4-46-32(44)34(2,3)40-13-11-39(12-14-40)26-9-10-29(37-22-26)41-15-16-42(28-8-6-5-7-27(28)41)33(45)38-30-24-17-23-18-25(30)21-35(19-23,20-24)31(36)43/h5-10,22-25,30H,4,11-21H2,1-3H3,(H2,36,43)(H,38,45)/t23?,24-,25+,30?,35?
InChIKeyUWGCYZNUSUCMPO-VJYDUFASSA-N
XLogP3.89
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate?
The IUPAC name of 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) is ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCN(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 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate?
The InChIKey is UWGCYZNUSUCMPO-VJYDUFASSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-4-46-32(44)34(2,3)40-13-11-39(12-14-40)26-9-10-29(37-22-26)41-15-16-42(28-8-6-5-7-27(28)41)33(45)38-30-24-17-23-18-25(30)21-35(19-23,20-24)31(36)43/h5-10,22-25,30H,4,11-21H2,1-3H3,(H2,36,43)(H,38,45)/t23?,24-,25+,30?,35?.
What are the key properties of ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate?
ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate has a molecular weight of 629.81 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 66863020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).