4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol

C32H40N6O2 — CID 136671868

IUPAC4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol
SMILESCc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\c1ccccc1/N=C\2
InChIInChI=1S/C32H40N6O2/c1-23-17-25-21-35-27-7-3-4-8-28(27)36-22-26-18-24(2)20-30(32(26)40)38-14-6-10-33-11-15-37(29(19-23)31(25)39)13-5-9-34-12-16-38/h3-4,7-8,17-22,33-34,39-40H,5-6,9-16H2,1-2H3/b35-21-,36-22-
InChIKeyZZWJJYRXPNONFB-XEMPJQOTSA-N
MW540.71 g/mol
LogP4.82
Rot. Bonds

About 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol

4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol (PubChem CID 136671868) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol.

Molecular Properties

Compound Name4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol
PubChem CID136671868
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol
SMILESCc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\c1ccccc1/N=C\2
InChIInChI=1S/C32H40N6O2/c1-23-17-25-21-35-27-7-3-4-8-28(27)36-22-26-18-24(2)20-30(32(26)40)38-14-6-10-33-11-15-37(29(19-23)31(25)39)13-5-9-34-12-16-38/h3-4,7-8,17-22,33-34,39-40H,5-6,9-16H2,1-2H3/b35-21-,36-22-
InChIKeyZZWJJYRXPNONFB-XEMPJQOTSA-N
XLogP4.82
TPSA95.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol with MolForge

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Related Compounds

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CID 106549205

Frequently Asked Questions

What is the IUPAC name of 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol?
The IUPAC name of 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol (CID 136671868) is 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol.
What is the SMILES notation for 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol?
The canonical SMILES for 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol is Cc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\c1ccccc1/N=C\2.
What is the InChIKey of 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol?
The InChIKey is ZZWJJYRXPNONFB-XEMPJQOTSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-23-17-25-21-35-27-7-3-4-8-28(27)36-22-26-18-24(2)20-30(32(26)40)38-14-6-10-33-11-15-37(29(19-23)31(25)39)13-5-9-34-12-16-38/h3-4,7-8,17-22,33-34,39-40H,5-6,9-16H2,1-2H3/b35-21-,36-22-.
What are the key properties of 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol?
4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol has a molecular weight of 540.71 g/mol, XLogP of 4.82, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol is sourced from PubChem (CID 136671868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).