N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

C66H48N2O2 — CID 164801413

About N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (PubChem CID 164801413) has the molecular formula C66H48N2O2 and a molecular weight of 901.12 g/mol. Its IUPAC name is N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 164801413
• Molecular Formula: C66H48N2O2
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.37
• IUPAC Name: N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• SMILES: CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3cccc4ccccc34)ccc2-c2c1cc(-c1ccccn1)c1oc3ccccc3c21
• InChI: InChI=1S/C66H48N2O2/c1-64(2)48-34-38(29-31-42(48)55-50(64)36-46(51-25-15-16-33-67-51)62-57(55)44-22-10-13-27-53(44)69-62)68(52-26-17-19-37-18-7-8-20-40(37)52)39-30-32-43-49(35-39)66(5,6)60-56(43)58-45-23-11-14-28-54(45)70-63(58)59-41-21-9-12-24-47(41)65(3,4)61(59)60/h7-36H,1-6H3
• InChIKey: WUMODDYAWPYXLR-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (CID 164801413) is N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3cccc4ccccc34)ccc2-c2c1cc(-c1ccccn1)c1oc3ccccc3c21.

What is the InChIKey of N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is WUMODDYAWPYXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2O2/c1-64(2)48-34-38(29-31-42(48)55-50(64)36-46(51-25-15-16-33-67-51)62-57(55)44-22-10-13-27-53(44)69-62)68(52-26-17-19-37-18-7-8-20-40(37)52)39-30-32-43-49(35-39)66(5,6)60-56(43)58-45-23-11-14-28-54(45)70-63(58)59-41-21-9-12-24-47(41)65(3,4)61(59)60/h7-36H,1-6H3.

What are the key properties of N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 901.12 g/mol, XLogP of 18.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(14,14-dimethyl-11-pyridin-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-N-naphthalen-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 164801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).