ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C27H46N6O4 — CID 10164881

IUPACethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C27H46N6O4/c1-3-14-32-15-12-27(21-28,13-16-32)31-24(34)23(11-10-22-8-6-5-7-9-22)29-25(30-26(35)37-4-2)33-17-19-36-20-18-33/h22-23H,3-20H2,1-2H3,(H,31,34)(H,29,30,35)/t23-/m0/s1
InChIKeyQMYQDQMSEJYOJI-QHCPKHFHSA-N
MW518.70 g/mol
LogP3.03
Rot. Bonds9

About ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10164881) has the molecular formula C27H46N6O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10164881
Molecular FormulaC27H46N6O4
Molecular Weight518.70 g/mol
Exact Mass518.36
IUPAC Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C27H46N6O4/c1-3-14-32-15-12-27(21-28,13-16-32)31-24(34)23(11-10-22-8-6-5-7-9-22)29-25(30-26(35)37-4-2)33-17-19-36-20-18-33/h22-23H,3-20H2,1-2H3,(H,31,34)(H,29,30,35)/t23-/m0/s1
InChIKeyQMYQDQMSEJYOJI-QHCPKHFHSA-N
XLogP3.03
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10164881) is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)[C@H](CCC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1.
What is the InChIKey of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is QMYQDQMSEJYOJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H46N6O4/c1-3-14-32-15-12-27(21-28,13-16-32)31-24(34)23(11-10-22-8-6-5-7-9-22)29-25(30-26(35)37-4-2)33-17-19-36-20-18-33/h22-23H,3-20H2,1-2H3,(H,31,34)(H,29,30,35)/t23-/m0/s1.
What are the key properties of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).