6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene

C30H19NO4 — CID 167209764

IUPAC6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
SMILESCOc1ccc2c(c1)oc1c3cc(-c4ccccc4)cc4c5oc6cc(OC)ccc6c5n(c34)c21
InChIInChI=1S/C30H19NO4/c1-32-18-8-10-20-24(14-18)34-29-22-12-17(16-6-4-3-5-7-16)13-23-26(22)31(27(20)29)28-21-11-9-19(33-2)15-25(21)35-30(23)28/h3-15H,1-2H3
InChIKeyIRISUMQIUMFKHA-UHFFFAOYSA-N
MW457.49 g/mol
LogP8.01
Rot. Bonds3

About 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene

6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene (PubChem CID 167209764) has the molecular formula C30H19NO4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene.

Molecular Properties

Compound Name6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
PubChem CID167209764
Molecular FormulaC30H19NO4
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
SMILESCOc1ccc2c(c1)oc1c3cc(-c4ccccc4)cc4c5oc6cc(OC)ccc6c5n(c34)c21
InChIInChI=1S/C30H19NO4/c1-32-18-8-10-20-24(14-18)34-29-22-12-17(16-6-4-3-5-7-16)13-23-26(22)31(27(20)29)28-21-11-9-19(33-2)15-25(21)35-30(23)28/h3-15H,1-2H3
InChIKeyIRISUMQIUMFKHA-UHFFFAOYSA-N
XLogP8.01
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene?
The IUPAC name of 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene (CID 167209764) is 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene.
What is the SMILES notation for 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene?
The canonical SMILES for 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene is COc1ccc2c(c1)oc1c3cc(-c4ccccc4)cc4c5oc6cc(OC)ccc6c5n(c34)c21.
What is the InChIKey of 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene?
The InChIKey is IRISUMQIUMFKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO4/c1-32-18-8-10-20-24(14-18)34-29-22-12-17(16-6-4-3-5-7-16)13-23-26(22)31(27(20)29)28-21-11-9-19(33-2)15-25(21)35-30(23)28/h3-15H,1-2H3.
What are the key properties of 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene?
6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene has a molecular weight of 457.49 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene is sourced from PubChem (CID 167209764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).