(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

C29H33N5O4 — CID 98348391

IUPAC(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1nnc(CN(C)C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(C[C@@H]3C[C@@H]5C=C[C@@H]3C53CC3)C4=O)C2)o1
InChIInChI=1S/C29H33N5O4/c1-17-30-31-24(38-17)16-32(2)26(35)18-5-4-12-33(14-18)23-7-3-6-21-25(23)28(37)34(27(21)36)15-19-13-20-8-9-22(19)29(20)10-11-29/h3,6-9,18-20,22H,4-5,10-16H2,1-2H3/t18-,19-,20-,22-/m0/s1
InChIKeyPOYRSHIZBZELSU-XWUOBKMESA-N
MW515.61 g/mol
LogP3.45
Rot. Bonds6

About (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 98348391) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID98348391
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1nnc(CN(C)C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(C[C@@H]3C[C@@H]5C=C[C@@H]3C53CC3)C4=O)C2)o1
InChIInChI=1S/C29H33N5O4/c1-17-30-31-24(38-17)16-32(2)26(35)18-5-4-12-33(14-18)23-7-3-6-21-25(23)28(37)34(27(21)36)15-19-13-20-8-9-22(19)29(20)10-11-29/h3,6-9,18-20,22H,4-5,10-16H2,1-2H3/t18-,19-,20-,22-/m0/s1
InChIKeyPOYRSHIZBZELSU-XWUOBKMESA-N
XLogP3.45
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[[(1S,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 42433227
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
CID 42162339
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 45169839
N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169369
1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 125154903
N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45247822
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 98807211

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide (CID 98348391) is (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide is Cc1nnc(CN(C)C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(C[C@@H]3C[C@@H]5C=C[C@@H]3C53CC3)C4=O)C2)o1.
What is the InChIKey of (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is POYRSHIZBZELSU-XWUOBKMESA-N. The full InChI is InChI=1S/C29H33N5O4/c1-17-30-31-24(38-17)16-32(2)26(35)18-5-4-12-33(14-18)23-7-3-6-21-25(23)28(37)34(27(21)36)15-19-13-20-8-9-22(19)29(20)10-11-29/h3,6-9,18-20,22H,4-5,10-16H2,1-2H3/t18-,19-,20-,22-/m0/s1.
What are the key properties of (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide?
(3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,3-dioxo-2-[[(1S,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 98348391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).