N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide

C34H31N3O2 — CID 135084552

About N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide

N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide (PubChem CID 135084552) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide
• PubChem CID: 135084552
• Molecular Formula: C34H31N3O2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide
• SMILES: CCC12CN3CCC1CC3[C@H](c1ccnc3ccc(NC(=O)c4c5ccccc5cc5ccccc45)cc13)O2
• InChI: InChI=1S/C34H31N3O2/c1-2-34-20-37-16-14-23(34)18-30(37)32(39-34)27-13-15-35-29-12-11-24(19-28(27)29)36-33(38)31-25-9-5-3-7-21(25)17-22-8-4-6-10-26(22)31/h3-13,15,17,19,23,30,32H,2,14,16,18,20H2,1H3,(H,36,38)/t23?,30?,32-,34?/m0/s1
• InChIKey: RKEHANGRFSMABK-KHUWICFMSA-N
• XLogP: 7.11
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide?

The IUPAC name of N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide (CID 135084552) is N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide.

What is the SMILES notation for N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide?

The canonical SMILES for N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide is CCC12CN3CCC1CC3[C@H](c1ccnc3ccc(NC(=O)c4c5ccccc5cc5ccccc45)cc13)O2.

What is the InChIKey of N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide?

The InChIKey is RKEHANGRFSMABK-KHUWICFMSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-2-34-20-37-16-14-23(34)18-30(37)32(39-34)27-13-15-35-29-12-11-24(19-28(27)29)36-33(38)31-25-9-5-3-7-21(25)17-22-8-4-6-10-26(22)31/h3-13,15,17,19,23,30,32H,2,14,16,18,20H2,1H3,(H,36,38)/t23?,30?,32-,34?/m0/s1.

What are the key properties of N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide?

N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-yl]anthracene-9-carboxamide is sourced from PubChem (CID 135084552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).