N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

C29H43N3O7 — CID 123736347

IUPACN-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCOc1cc(C(C(=O)N2CCCCC2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C29H43N3O7/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-9-5-4-6-10-19)27(34)32-14-8-7-11-21(32)26(33)31-29(28(30)35)12-15-39-16-13-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)
InChIKeyLACDNTPNXXZUDG-UHFFFAOYSA-N
MW545.68 g/mol
LogP2.91
Rot. Bonds9

About N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (PubChem CID 123736347) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
PubChem CID123736347
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC NameN-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCOc1cc(C(C(=O)N2CCCCC2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C29H43N3O7/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-9-5-4-6-10-19)27(34)32-14-8-7-11-21(32)26(33)31-29(28(30)35)12-15-39-16-13-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)
InChIKeyLACDNTPNXXZUDG-UHFFFAOYSA-N
XLogP2.91
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The IUPAC name of N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (CID 123736347) is N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is COc1cc(C(C(=O)N2CCCCC2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The InChIKey is LACDNTPNXXZUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-9-5-4-6-10-19)27(34)32-14-8-7-11-21(32)26(33)31-29(28(30)35)12-15-39-16-13-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33).
What are the key properties of N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 123736347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).