tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate

C31H35N5O6 — CID 155208197

About tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 155208197) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate
• PubChem CID: 155208197
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate
• SMILES: CC1(/N=C/C(=C\N)C(=O)c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H35N5O6/c1-30(2,3)42-29(41)35-14-12-31(4,13-15-35)33-17-18(16-32)26(38)20-8-9-22-25-19(20)6-5-7-21(25)28(40)36(22)23-10-11-24(37)34-27(23)39/h5-9,16-17,23H,10-15,32H2,1-4H3,(H,34,37,39)/b18-16+,33-17+
• InChIKey: CUJJYEOAPHGRTC-MJYHMFDBSA-N
• XLogP: 3.49
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate (CID 155208197) is tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate is CC1(/N=C/C(=C\N)C(=O)c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate?

The InChIKey is CUJJYEOAPHGRTC-MJYHMFDBSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-30(2,3)42-29(41)35-14-12-31(4,13-15-35)33-17-18(16-32)26(38)20-8-9-22-25-19(20)6-5-7-21(25)28(40)36(22)23-10-11-24(37)34-27(23)39/h5-9,16-17,23H,10-15,32H2,1-4H3,(H,34,37,39)/b18-16+,33-17+.

What are the key properties of tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate?

tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155208197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).