3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C52H63N9O5 — CID 170625066

About 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170625066) has the molecular formula C52H63N9O5 and a molecular weight of 894.13 g/mol. Its IUPAC name is 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170625066
• Molecular Formula: C52H63N9O5
• Molecular Weight: 894.13 g/mol
• Exact Mass: 893.50
• IUPAC Name: 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC[C@H]2CC3[C@@H](CC1)CC3(c1cccc(CN3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6C5CCC(=O)NC5=O)CC4)CC3)c1)C2
• InChI: InChI=1S/C52H63N9O5/c53-50-45(29-42(55-56-50)40-7-1-2-10-46(40)62)59-19-13-34-28-41-37(16-20-59)31-52(41,30-34)38-6-3-5-35(27-38)32-58-21-23-60(24-22-58)48(64)33-57-17-14-36(15-18-57)39-8-4-9-43-49(39)66-26-25-61(43)44-11-12-47(63)54-51(44)65/h1-10,27,29,34,36-37,41,44,62H,11-26,28,30-33H2,(H2,53,56)(H,54,63,65)/t34-,37-,41?,44?,52?/m0/s1
• InChIKey: ABXIMMCHUIUXFI-PDLCMJRWSA-N
• XLogP: 5.54
• TPSA: 160.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.13
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170625066) is 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1CC[C@H]2CC3[C@@H](CC1)CC3(c1cccc(CN3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6C5CCC(=O)NC5=O)CC4)CC3)c1)C2.

What is the InChIKey of 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is ABXIMMCHUIUXFI-PDLCMJRWSA-N. The full InChI is InChI=1S/C52H63N9O5/c53-50-45(29-42(55-56-50)40-7-1-2-10-46(40)62)59-19-13-34-28-41-37(16-20-59)31-52(41,30-34)38-6-3-5-35(27-38)32-58-21-23-60(24-22-58)48(64)33-57-17-14-36(15-18-57)39-8-4-9-43-49(39)66-26-25-61(43)44-11-12-47(63)54-51(44)65/h1-10,27,29,34,36-37,41,44,62H,11-26,28,30-33H2,(H2,53,56)(H,54,63,65)/t34-,37-,41?,44?,52?/m0/s1.

What are the key properties of 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 894.13 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).