N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

C27H31N5O3 — CID 89348557

About N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (PubChem CID 89348557) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
• PubChem CID: 89348557
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
• SMILES: CN1CCC2(CC1)NC(C(=O)N(C)c1ccc(/C=C/C(=O)NO)cc1)Cc1c2[nH]c2ccccc12
• InChI: InChI=1S/C27H31N5O3/c1-31-15-13-27(14-16-31)25-21(20-5-3-4-6-22(20)28-25)17-23(29-27)26(34)32(2)19-10-7-18(8-11-19)9-12-24(33)30-35/h3-12,23,28-29,35H,13-17H2,1-2H3,(H,30,33)/b12-9+
• InChIKey: RAIAPCSFAPRVNJ-FMIVXFBMSA-N
• XLogP: 2.78
• TPSA: 100.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?

The IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (CID 89348557) is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.

What is the SMILES notation for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?

The canonical SMILES for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is CN1CCC2(CC1)NC(C(=O)N(C)c1ccc(/C=C/C(=O)NO)cc1)Cc1c2[nH]c2ccccc12.

What is the InChIKey of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?

The InChIKey is RAIAPCSFAPRVNJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-31-15-13-27(14-16-31)25-21(20-5-3-4-6-22(20)28-25)17-23(29-27)26(34)32(2)19-10-7-18(8-11-19)9-12-24(33)30-35/h3-12,23,28-29,35H,13-17H2,1-2H3,(H,30,33)/b12-9+.

What are the key properties of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?

N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N,1'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 89348557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).