[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone

C69H53N3O — CID 90862529

IUPAC[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)CC(CCc1cccc(-c2cccc(C(=O)c4cccc(-c5cccc(-n6c7ccncc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)c5)c4)c2)c1)c1ccncc1-3
InChIInChI=1S/C69H53N3O/c1-68(2)61-23-7-5-21-53(61)56-37-55-50(36-63(56)68)34-47(52-27-29-70-40-59(52)55)26-25-42-13-9-14-43(31-42)44-15-10-18-48(32-44)67(73)49-19-11-16-45(33-49)46-17-12-20-51(35-46)72-65-28-30-71-41-60(65)58-38-57-54-22-6-8-24-62(54)69(3,4)64(57)39-66(58)72/h5-24,27-33,35-41,47H,25-26,34H2,1-4H3
InChIKeyYRMYKHCDEAOHFG-UHFFFAOYSA-N
MW940.20 g/mol
LogP16.69
Rot. Bonds8

About [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone

[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone (PubChem CID 90862529) has the molecular formula C69H53N3O and a molecular weight of 940.20 g/mol. Its IUPAC name is [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
PubChem CID90862529
Molecular FormulaC69H53N3O
Molecular Weight940.20 g/mol
Exact Mass939.42
IUPAC Name[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)CC(CCc1cccc(-c2cccc(C(=O)c4cccc(-c5cccc(-n6c7ccncc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)c5)c4)c2)c1)c1ccncc1-3
InChIInChI=1S/C69H53N3O/c1-68(2)61-23-7-5-21-53(61)56-37-55-50(36-63(56)68)34-47(52-27-29-70-40-59(52)55)26-25-42-13-9-14-43(31-42)44-15-10-18-48(32-44)67(73)49-19-11-16-45(33-49)46-17-12-20-51(35-46)72-65-28-30-71-41-60(65)58-38-57-54-22-6-8-24-62(54)69(3,4)64(57)39-66(58)72/h5-24,27-33,35-41,47H,25-26,34H2,1-4H3
InChIKeyYRMYKHCDEAOHFG-UHFFFAOYSA-N
XLogP16.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.20
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The IUPAC name of [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone (CID 90862529) is [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone.
What is the SMILES notation for [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The canonical SMILES for [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone is CC1(C)c2ccccc2-c2cc3c(cc21)CC(CCc1cccc(-c2cccc(C(=O)c4cccc(-c5cccc(-n6c7ccncc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)c5)c4)c2)c1)c1ccncc1-3.
What is the InChIKey of [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The InChIKey is YRMYKHCDEAOHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53N3O/c1-68(2)61-23-7-5-21-53(61)56-37-55-50(36-63(56)68)34-47(52-27-29-70-40-59(52)55)26-25-42-13-9-14-43(31-42)44-15-10-18-48(32-44)67(73)49-19-11-16-45(33-49)46-17-12-20-51(35-46)72-65-28-30-71-41-60(65)58-38-57-54-22-6-8-24-62(54)69(3,4)64(57)39-66(58)72/h5-24,27-33,35-41,47H,25-26,34H2,1-4H3.
What are the key properties of [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
[3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone has a molecular weight of 940.20 g/mol, XLogP of 16.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(10,10-dimethyl-19-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaen-15-yl)ethyl]phenyl]phenyl]-[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone is sourced from PubChem (CID 90862529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).