benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate

C60H82N6O8 — CID 89054377

About benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate

benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate (PubChem CID 89054377) has the molecular formula C60H82N6O8 and a molecular weight of 1015.35 g/mol. Its IUPAC name is benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate.

Molecular Properties

• Compound Name: benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate
• PubChem CID: 89054377
• Molecular Formula: C60H82N6O8
• Molecular Weight: 1015.35 g/mol
• Exact Mass: 1014.62
• IUPAC Name: benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate
• SMILES: CC(C)(C)CC(=O)CN1CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)OCc2ccccc2)C(=O)CC(C)(C)C)CC1
• InChI: InChI=1S/C60H82N6O8/c1-57(2,3)36-45(67)39-64-29-27-63(38-44-19-16-20-48(61-44)49-23-22-46-55(71)47-35-43(59(7,8)9)21-25-52(47)73-56(46)62-49)28-30-65(40-54(70)74-60(10,11)12)32-34-66(33-31-64)50(51(68)37-58(4,5)6)24-26-53(69)72-41-42-17-14-13-15-18-42/h13-23,25,35,50H,24,26-34,36-41H2,1-12H3
• InChIKey: CKIWTRRLEOGISL-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 155.69 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.35
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate?

The IUPAC name of benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate (CID 89054377) is benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate.

What is the SMILES notation for benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate?

The canonical SMILES for benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate is CC(C)(C)CC(=O)CN1CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)OCc2ccccc2)C(=O)CC(C)(C)C)CC1.

What is the InChIKey of benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate?

The InChIKey is CKIWTRRLEOGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N6O8/c1-57(2,3)36-45(67)39-64-29-27-63(38-44-19-16-20-48(61-44)49-23-22-46-55(71)47-35-43(59(7,8)9)21-25-52(47)73-56(46)62-49)28-30-65(40-54(70)74-60(10,11)12)32-34-66(33-31-64)50(51(68)37-58(4,5)6)24-26-53(69)72-41-42-17-14-13-15-18-42/h13-23,25,35,50H,24,26-34,36-41H2,1-12H3.

What are the key properties of benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate?

benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate has a molecular weight of 1015.35 g/mol, XLogP of 9.67, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate is sourced from PubChem (CID 89054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).