(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane

C71H75N9O7 — CID 144964400

About (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane

(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane (PubChem CID 144964400) has the molecular formula C71H75N9O7 and a molecular weight of 1166.44 g/mol. Its IUPAC name is (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane.

Molecular Properties

• Compound Name: (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane
• PubChem CID: 144964400
• Molecular Formula: C71H75N9O7
• Molecular Weight: 1166.44 g/mol
• Exact Mass: 1165.58
• IUPAC Name: (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane
• SMILES: C.CCCC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3CC)cc1
• InChI: InChI=1S/C70H71N9O7.CH4/c1-4-17-66(80)78(41-48-22-24-51(25-23-48)69(82)86-56-26-27-64-61(37-56)58(5-2)62-46-79-65(67(62)75-64)38-60-59(6-3)70(83)85-47-63(60)68(79)81)32-15-16-33-84-57-35-49(39-76(42-52-18-7-11-28-71-52)43-53-19-8-12-29-72-53)34-50(36-57)40-77(44-54-20-9-13-30-73-54)45-55-21-10-14-31-74-55;/h7-14,18-31,34-38,59H,4-6,15-17,32-33,39-47H2,1-3H3;1H4
• InChIKey: HYKLAYFVHGEGGU-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 175.07 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.44
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane?

The IUPAC name of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane (CID 144964400) is (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane.

What is the SMILES notation for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane?

The canonical SMILES for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane is C.CCCC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3CC)cc1.

What is the InChIKey of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane?

The InChIKey is HYKLAYFVHGEGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H71N9O7.CH4/c1-4-17-66(80)78(41-48-22-24-51(25-23-48)69(82)86-56-26-27-64-61(37-56)58(5-2)62-46-79-65(67(62)75-64)38-60-59(6-3)70(83)85-47-63(60)68(79)81)32-15-16-33-84-57-35-49(39-76(42-52-18-7-11-28-71-52)43-53-19-8-12-29-72-53)34-50(36-57)40-77(44-54-20-9-13-30-73-54)45-55-21-10-14-31-74-55;/h7-14,18-31,34-38,59H,4-6,15-17,32-33,39-47H2,1-3H3;1H4.

What are the key properties of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane?

(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane has a molecular weight of 1166.44 g/mol, XLogP of 12.37, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane is sourced from PubChem (CID 144964400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).