6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene

C32H30N2O2 — CID 102160077

IUPAC6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
SMILESc1cc2cc(c1)CNCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCNC2
InChIInChI=1S/C32H30N2O2/c1-3-10-27-25(8-1)12-14-29-31(27)32-28-11-4-2-9-26(28)13-15-30(32)36-19-17-34-22-24-7-5-6-23(20-24)21-33-16-18-35-29/h1-15,20,33-34H,16-19,21-22H2
InChIKeySQXRJRLTJNOZEJ-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.31
Rot. Bonds

About 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene

6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene (PubChem CID 102160077) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene.

Molecular Properties

Compound Name6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
PubChem CID102160077
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Name6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
SMILESc1cc2cc(c1)CNCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCNC2
InChIInChI=1S/C32H30N2O2/c1-3-10-27-25(8-1)12-14-29-31(27)32-28-11-4-2-9-26(28)13-15-30(32)36-19-17-34-22-24-7-5-6-23(20-24)21-33-16-18-35-29/h1-15,20,33-34H,16-19,21-22H2
InChIKeySQXRJRLTJNOZEJ-UHFFFAOYSA-N
XLogP6.31
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene with MolForge

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Related Compounds

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CID 101060260
10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
CID 132537273
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
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CID 139362841
12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
CID 134943456
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CID 165352114
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CID 25053960
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22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone
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CID 89119170

Frequently Asked Questions

What is the IUPAC name of 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene?
The IUPAC name of 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene (CID 102160077) is 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene.
What is the SMILES notation for 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene?
The canonical SMILES for 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene is c1cc2cc(c1)CNCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCNC2.
What is the InChIKey of 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene?
The InChIKey is SQXRJRLTJNOZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-3-10-27-25(8-1)12-14-29-31(27)32-28-11-4-2-9-26(28)13-15-30(32)36-19-17-34-22-24-7-5-6-23(20-24)21-33-16-18-35-29/h1-15,20,33-34H,16-19,21-22H2.
What are the key properties of 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene?
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene has a molecular weight of 474.60 g/mol, XLogP of 6.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene is sourced from PubChem (CID 102160077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).