ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

C45H63N9O5 — CID 170625200

About ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (PubChem CID 170625200) has the molecular formula C45H63N9O5 and a molecular weight of 810.06 g/mol. Its IUPAC name is ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• PubChem CID: 170625200
• Molecular Formula: C45H63N9O5
• Molecular Weight: 810.06 g/mol
• Exact Mass: 809.50
• IUPAC Name: ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• SMILES: CC.CCCCC=O.NC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3COCC(C2)N3C2CCC(c3cccc4c3CCN4[C@H]3CCC(=O)NC3=O)CC2)cn1
• InChI: InChI=1S/C38H47N9O4.C5H10O.C2H6/c39-31(30-4-1-2-7-35(30)48)16-34(37(40)41)46-20-25(17-42-46)44-18-26-21-51-22-27(19-44)47(26)24-10-8-23(9-11-24)28-5-3-6-32-29(28)14-15-45(32)33-12-13-36(49)43-38(33)50;1-2-3-4-5-6;1-2/h1-7,16-17,20,23-24,26-27,33,48H,8-15,18-19,21-22,39-41H2,(H,43,49,50);5H,2-4H2,1H3;1-2H3/b31-16-;;/t23?,24?,26?,27?,33-;;/m0../s1
• InChIKey: RADYTYGSLJVBBP-SDWJPJTCSA-N
• XLogP: 4.82
• TPSA: 198.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.06
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The IUPAC name of ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (CID 170625200) is ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is CC.CCCCC=O.NC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3COCC(C2)N3C2CCC(c3cccc4c3CCN4[C@H]3CCC(=O)NC3=O)CC2)cn1.

What is the InChIKey of ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The InChIKey is RADYTYGSLJVBBP-SDWJPJTCSA-N. The full InChI is InChI=1S/C38H47N9O4.C5H10O.C2H6/c39-31(30-4-1-2-7-35(30)48)16-34(37(40)41)46-20-25(17-42-46)44-18-26-21-51-22-27(19-44)47(26)24-10-8-23(9-11-24)28-5-3-6-32-29(28)14-15-45(32)33-12-13-36(49)43-38(33)50;1-2-3-4-5-6;1-2/h1-7,16-17,20,23-24,26-27,33,48H,8-15,18-19,21-22,39-41H2,(H,43,49,50);5H,2-4H2,1H3;1-2H3/b31-16-;;/t23?,24?,26?,27?,33-;;/m0../s1.

What are the key properties of ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione has a molecular weight of 810.06 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).