(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate

C30H35N3O6 — CID 123954502

IUPAC(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate
SMILESCCC(=O)OCC1c2cc(OC)c(OC)cc2CC2C3c4cc(OC)c(OC)cc4C4(C)CC(C(C#N)N12)N34
InChIInChI=1S/C30H35N3O6/c1-7-28(34)39-15-23-17-10-25(36-4)24(35-3)9-16(17)8-20-29-18-11-26(37-5)27(38-6)12-19(18)30(2)13-21(33(29)30)22(14-31)32(20)23/h9-12,20-23,29H,7-8,13,15H2,1-6H3
InChIKeySWSWLNCMJAOKDS-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.89
Rot. Bonds7

About (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate

(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate (PubChem CID 123954502) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate.

Molecular Properties

Compound Name(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate
PubChem CID123954502
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate
SMILESCCC(=O)OCC1c2cc(OC)c(OC)cc2CC2C3c4cc(OC)c(OC)cc4C4(C)CC(C(C#N)N12)N34
InChIInChI=1S/C30H35N3O6/c1-7-28(34)39-15-23-17-10-25(36-4)24(35-3)9-16(17)8-20-29-18-11-26(37-5)27(38-6)12-19(18)30(2)13-21(33(29)30)22(14-31)32(20)23/h9-12,20-23,29H,7-8,13,15H2,1-6H3
InChIKeySWSWLNCMJAOKDS-UHFFFAOYSA-N
XLogP3.89
TPSA93.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate?
The IUPAC name of (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate (CID 123954502) is (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate.
What is the SMILES notation for (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate?
The canonical SMILES for (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate is CCC(=O)OCC1c2cc(OC)c(OC)cc2CC2C3c4cc(OC)c(OC)cc4C4(C)CC(C(C#N)N12)N34.
What is the InChIKey of (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate?
The InChIKey is SWSWLNCMJAOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-7-28(34)39-15-23-17-10-25(36-4)24(35-3)9-16(17)8-20-29-18-11-26(37-5)27(38-6)12-19(18)30(2)13-21(33(29)30)22(14-31)32(20)23/h9-12,20-23,29H,7-8,13,15H2,1-6H3.
What are the key properties of (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate?
(12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate has a molecular weight of 533.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12-cyano-6,7,18,19-tetramethoxy-15-methyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4,6,8,16,18,20-hexaen-10-yl)methyl propanoate is sourced from PubChem (CID 123954502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).