6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid

C36H30N6O10 — CID 171810860

IUPAC6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid
SMILESCOc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCOc2ccc-1c(C(=O)O)c2
InChIInChI=1S/C36H30N6O10/c1-49-29-21(31(37)43)7-9-25-27(29)39-33-19-5-3-18(16-24(19)36(47)48)52-14-13-51-17-4-6-20(35(45)46)23(15-17)34-40-28-26(42(34)12-11-41(25)33)10-8-22(32(38)44)30(28)50-2/h3-10,15-16H,11-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyBQXYRKWLAWBHDO-UHFFFAOYSA-N
MW706.67 g/mol
LogP3.80
Rot. Bonds6

About 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid

6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid (PubChem CID 171810860) has the molecular formula C36H30N6O10 and a molecular weight of 706.67 g/mol. Its IUPAC name is 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid.

Molecular Properties

Compound Name6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid
PubChem CID171810860
Molecular FormulaC36H30N6O10
Molecular Weight706.67 g/mol
Exact Mass706.20
IUPAC Name6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid
SMILESCOc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCOc2ccc-1c(C(=O)O)c2
InChIInChI=1S/C36H30N6O10/c1-49-29-21(31(37)43)7-9-25-27(29)39-33-19-5-3-18(16-24(19)36(47)48)52-14-13-51-17-4-6-20(35(45)46)23(15-17)34-40-28-26(42(34)12-11-41(25)33)10-8-22(32(38)44)30(28)50-2/h3-10,15-16H,11-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyBQXYRKWLAWBHDO-UHFFFAOYSA-N
XLogP3.80
TPSA233.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid?
The IUPAC name of 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid (CID 171810860) is 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid.
What is the SMILES notation for 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid?
The canonical SMILES for 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid is COc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCOc2ccc-1c(C(=O)O)c2.
What is the InChIKey of 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid?
The InChIKey is BQXYRKWLAWBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O10/c1-49-29-21(31(37)43)7-9-25-27(29)39-33-19-5-3-18(16-24(19)36(47)48)52-14-13-51-17-4-6-20(35(45)46)23(15-17)34-40-28-26(42(34)12-11-41(25)33)10-8-22(32(38)44)30(28)50-2/h3-10,15-16H,11-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48).
What are the key properties of 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid?
6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid has a molecular weight of 706.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid is sourced from PubChem (CID 171810860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).