(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide

C27H33N3O3S — CID 125156714

IUPAC(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O
InChIInChI=1S/C27H33N3O3S/c1-18(23-14-8-16-34-23)30-26(32)21-12-6-13-22(24(21)27(30)33)29-15-7-9-19(17-29)25(31)28(2)20-10-4-3-5-11-20/h6,8,12-14,16,18-20H,3-5,7,9-11,15,17H2,1-2H3/t18-,19-/m1/s1
InChIKeyJNBRXVMWYGHWFX-RTBURBONSA-N
MW479.65 g/mol
LogP5.11
Rot. Bonds5

About (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide

(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 125156714) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID125156714
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O
InChIInChI=1S/C27H33N3O3S/c1-18(23-14-8-16-34-23)30-26(32)21-12-6-13-22(24(21)27(30)33)29-15-7-9-19(17-29)25(31)28(2)20-10-4-3-5-11-20/h6,8,12-14,16,18-20H,3-5,7,9-11,15,17H2,1-2H3/t18-,19-/m1/s1
InChIKeyJNBRXVMWYGHWFX-RTBURBONSA-N
XLogP5.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 125156714) is (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O.
What is the InChIKey of (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is JNBRXVMWYGHWFX-RTBURBONSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-18(23-14-8-16-34-23)30-26(32)21-12-6-13-22(24(21)27(30)33)29-15-7-9-19(17-29)25(31)28(2)20-10-4-3-5-11-20/h6,8,12-14,16,18-20H,3-5,7,9-11,15,17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125156714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).