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

C34H34N4O3 — CID 98312011

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

1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 98312011) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 98312011
• Molecular Formula: C34H34N4O3
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.26
• IUPAC Name: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NC[C@H]1C[C@@H]2C=C[C@@H]1C21CC1)C1CCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)CC1
• InChI: InChI=1S/C34H34N4O3/c39-31(36-19-24-17-25-8-9-27(24)34(25)12-13-34)22-10-14-37(15-11-22)29-7-3-5-26-30(29)33(41)38(32(26)40)20-21-16-23-4-1-2-6-28(23)35-18-21/h1-9,16,18,22,24-25,27H,10-15,17,19-20H2,(H,36,39)/t24-,25+,27+/m1/s1
• InChIKey: HTEPCKFEFHDGJF-OBDYRVMHSA-N
• XLogP: 4.97
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide (CID 98312011) is 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide is O=C(NC[C@H]1C[C@@H]2C=C[C@@H]1C21CC1)C1CCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)CC1.

What is the InChIKey of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide?

The InChIKey is HTEPCKFEFHDGJF-OBDYRVMHSA-N. The full InChI is InChI=1S/C34H34N4O3/c39-31(36-19-24-17-25-8-9-27(24)34(25)12-13-34)22-10-14-37(15-11-22)29-7-3-5-26-30(29)33(41)38(32(26)40)20-21-16-23-4-1-2-6-28(23)35-18-21/h1-9,16,18,22,24-25,27H,10-15,17,19-20H2,(H,36,39)/t24-,25+,27+/m1/s1.

What are the key properties of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide?

1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 98312011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).