20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene

C30H25NO2 — CID 167619443

IUPAC20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene
SMILESCOc1ccc2cc3c4ccc(C)cc4n4c5oc6ccc(C(C)(C)C)cc6c5c(c2c1)c34
InChIInChI=1S/C30H25NO2/c1-16-6-10-20-22-13-17-7-9-19(32-5)15-21(17)26-27-23-14-18(30(2,3)4)8-11-25(23)33-29(27)31(28(22)26)24(20)12-16/h6-15H,1-5H3
InChIKeyHEWNAIPKTSIIOW-UHFFFAOYSA-N
MW431.54 g/mol
LogP8.35
Rot. Bonds1

About 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene

20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene (PubChem CID 167619443) has the molecular formula C30H25NO2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene.

Molecular Properties

Compound Name20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene
PubChem CID167619443
Molecular FormulaC30H25NO2
Molecular Weight431.54 g/mol
Exact Mass431.19
IUPAC Name20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene
SMILESCOc1ccc2cc3c4ccc(C)cc4n4c5oc6ccc(C(C)(C)C)cc6c5c(c2c1)c34
InChIInChI=1S/C30H25NO2/c1-16-6-10-20-22-13-17-7-9-19(32-5)15-21(17)26-27-23-14-18(30(2,3)4)8-11-25(23)33-29(27)31(28(22)26)24(20)12-16/h6-15H,1-5H3
InChIKeyHEWNAIPKTSIIOW-UHFFFAOYSA-N
XLogP8.35
TPSA26.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene?
The IUPAC name of 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene (CID 167619443) is 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene.
What is the SMILES notation for 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene?
The canonical SMILES for 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene is COc1ccc2cc3c4ccc(C)cc4n4c5oc6ccc(C(C)(C)C)cc6c5c(c2c1)c34.
What is the InChIKey of 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene?
The InChIKey is HEWNAIPKTSIIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO2/c1-16-6-10-20-22-13-17-7-9-19(32-5)15-21(17)26-27-23-14-18(30(2,3)4)8-11-25(23)33-29(27)31(28(22)26)24(20)12-16/h6-15H,1-5H3.
What are the key properties of 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene?
20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene has a molecular weight of 431.54 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene is sourced from PubChem (CID 167619443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).