19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene

C32H34N2O2 — CID 132517522

IUPAC19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene
SMILESc1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C32H34N2O2/c1-2-4-23-35-28-19-15-25(16-20-28)9-6-10-27-11-7-13-31(33-27)32-14-8-12-30(34-32)26-17-21-29(22-18-26)36-24-5-3-1/h7-8,11-22H,1-6,9-10,23-24H2
InChIKeyHJXQDWHMMPKRDP-UHFFFAOYSA-N
MW478.64 g/mol
LogP7.71
Rot. Bonds

About 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene

19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene (PubChem CID 132517522) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene.

Molecular Properties

Compound Name19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene
PubChem CID132517522
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene
SMILESc1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C32H34N2O2/c1-2-4-23-35-28-19-15-25(16-20-28)9-6-10-27-11-7-13-31(33-27)32-14-8-12-30(34-32)26-17-21-29(22-18-26)36-24-5-3-1/h7-8,11-22H,1-6,9-10,23-24H2
InChIKeyHJXQDWHMMPKRDP-UHFFFAOYSA-N
XLogP7.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene?
The IUPAC name of 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene (CID 132517522) is 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene.
What is the SMILES notation for 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene?
The canonical SMILES for 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene is c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCOc1ccc(cc1)CCC2.
What is the InChIKey of 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene?
The InChIKey is HJXQDWHMMPKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-2-4-23-35-28-19-15-25(16-20-28)9-6-10-27-11-7-13-31(33-27)32-14-8-12-30(34-32)26-17-21-29(22-18-26)36-24-5-3-1/h7-8,11-22H,1-6,9-10,23-24H2.
What are the key properties of 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene?
19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene has a molecular weight of 478.64 g/mol, XLogP of 7.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,27-dioxa-35,36-diazapentacyclo[26.2.2.215,18.12,6.17,11]hexatriaconta-1(30),2(36),3,5,7,9,11(35),15(34),16,18(33),28,31-dodecaene is sourced from PubChem (CID 132517522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).