1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C46H56N10O3 — CID 177363591

About 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177363591) has the molecular formula C46H56N10O3 and a molecular weight of 797.02 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177363591
• Molecular Formula: C46H56N10O3
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.45
• IUPAC Name: 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CC(N3CC4(CCN(c5ccc(NC6=C\CCCC7=C(\C=N/6)CCN(c6cnc8c(c6C)NCCO8)C7)cc5)CC4)C3)C2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C46H56N10O3/c1-31-23-37(11-12-39(31)56-19-14-42(57)51-45(56)58)54-27-38(28-54)55-29-46(30-55)15-20-52(21-16-46)36-9-7-35(8-10-36)50-41-6-4-3-5-34-26-53(18-13-33(34)24-48-41)40-25-49-44-43(32(40)2)47-17-22-59-44/h6-12,23-25,38,47,50H,3-5,13-22,26-30H2,1-2H3,(H,51,57,58)/b41-6-,48-24-
• InChIKey: VANLLYLAAHEJMV-IJHFOKHVSA-N
• XLogP: 6.45
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177363591) is 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CC(N3CC4(CCN(c5ccc(NC6=C\CCCC7=C(\C=N/6)CCN(c6cnc8c(c6C)NCCO8)C7)cc5)CC4)C3)C2)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is VANLLYLAAHEJMV-IJHFOKHVSA-N. The full InChI is InChI=1S/C46H56N10O3/c1-31-23-37(11-12-39(31)56-19-14-42(57)51-45(56)58)54-27-38(28-54)55-29-46(30-55)15-20-52(21-16-46)36-9-7-35(8-10-36)50-41-6-4-3-5-34-26-53(18-13-33(34)24-48-41)40-25-49-44-43(32(40)2)47-17-22-59-44/h6-12,23-25,38,47,50H,3-5,13-22,26-30H2,1-2H3,(H,51,57,58)/b41-6-,48-24-.

What are the key properties of 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 797.02 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[3-[7-[4-[[(5Z,7E)-2-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1,3,4,9,10,11-hexahydropyrido[4,3-c]azonin-7-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).