5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C46H32N2O2 — CID 67967969

IUPAC5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5ccc(-c6ccc7c(c6)c6cc(C)cc8c6n7-c6ccc(C)cc6O8)cc5)ccc4n-2c13
InChIInChI=1S/C46H32N2O2/c1-25-5-13-39-41(19-25)49-43-21-27(3)17-35-33-23-31(11-15-37(33)47(39)45(35)43)29-7-9-30(10-8-29)32-12-16-38-34(24-32)36-18-28(4)22-44-46(36)48(38)40-14-6-26(2)20-42(40)50-44/h5-24H,1-4H3
InChIKeyVIAHZRLMHIWZKC-UHFFFAOYSA-N
MW644.77 g/mol
LogP12.66
Rot. Bonds2

About 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 67967969) has the molecular formula C46H32N2O2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID67967969
Molecular FormulaC46H32N2O2
Molecular Weight644.77 g/mol
Exact Mass644.25
IUPAC Name5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5ccc(-c6ccc7c(c6)c6cc(C)cc8c6n7-c6ccc(C)cc6O8)cc5)ccc4n-2c13
InChIInChI=1S/C46H32N2O2/c1-25-5-13-39-41(19-25)49-43-21-27(3)17-35-33-23-31(11-15-37(33)47(39)45(35)43)29-7-9-30(10-8-29)32-12-16-38-34(24-32)36-18-28(4)22-44-46(36)48(38)40-14-6-26(2)20-42(40)50-44/h5-24H,1-4H3
InChIKeyVIAHZRLMHIWZKC-UHFFFAOYSA-N
XLogP12.66
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 67967969) is 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5ccc(-c6ccc7c(c6)c6cc(C)cc8c6n7-c6ccc(C)cc6O8)cc5)ccc4n-2c13.
What is the InChIKey of 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is VIAHZRLMHIWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O2/c1-25-5-13-39-41(19-25)49-43-21-27(3)17-35-33-23-31(11-15-37(33)47(39)45(35)43)29-7-9-30(10-8-29)32-12-16-38-34(24-32)36-18-28(4)22-44-46(36)48(38)40-14-6-26(2)20-42(40)50-44/h5-24H,1-4H3.
What are the key properties of 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 644.77 g/mol, XLogP of 12.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 67967969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).