N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

C30H35N5O3 — CID 144714893

About N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 144714893) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
• PubChem CID: 144714893
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
• SMILES: C=CC(=O)Nc1cc(NC(=O)c2ccc3cc4n(c3c2)CCNC4=O)ccc1CCC1CCN(CC)CC1
• InChI: InChI=1S/C30H35N5O3/c1-3-28(36)33-25-19-24(10-9-21(25)6-5-20-11-14-34(4-2)15-12-20)32-29(37)23-8-7-22-17-27-30(38)31-13-16-35(27)26(22)18-23/h3,7-10,17-20H,1,4-6,11-16H2,2H3,(H,31,38)(H,32,37)(H,33,36)
• InChIKey: OOELDUAPCQCTRK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 95.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?

The IUPAC name of N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 144714893) is N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

What is the SMILES notation for N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?

The canonical SMILES for N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2ccc3cc4n(c3c2)CCNC4=O)ccc1CCC1CCN(CC)CC1.

What is the InChIKey of N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?

The InChIKey is OOELDUAPCQCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-3-28(36)33-25-19-24(10-9-21(25)6-5-20-11-14-34(4-2)15-12-20)32-29(37)23-8-7-22-17-27-30(38)31-13-16-35(27)26(22)18-23/h3,7-10,17-20H,1,4-6,11-16H2,2H3,(H,31,38)(H,32,37)(H,33,36).

What are the key properties of N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?

N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 144714893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).