6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile

C32H35N5O6 — CID 131890029

IUPAC6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile
SMILESCOCCN1CC(=O)N[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C32H35N5O6/c1-40-13-12-36-20-31(38)35-26-18-37(30-10-7-24(16-33)17-34-30)19-29(26)42-21-23-4-3-5-25(14-23)43-28-15-22(8-11-32(36)39)6-9-27(28)41-2/h3-7,9-10,14-15,17,26,29H,8,11-13,18-21H2,1-2H3,(H,35,38)/t26-,29-/m0/s1
InChIKeySOMDVSXGKXKBLF-WNJJXGMVSA-N
MW585.66 g/mol
LogP3.07
Rot. Bonds5

About 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile

6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile (PubChem CID 131890029) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile
PubChem CID131890029
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile
SMILESCOCCN1CC(=O)N[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C32H35N5O6/c1-40-13-12-36-20-31(38)35-26-18-37(30-10-7-24(16-33)17-34-30)19-29(26)42-21-23-4-3-5-25(14-23)43-28-15-22(8-11-32(36)39)6-9-27(28)41-2/h3-7,9-10,14-15,17,26,29H,8,11-13,18-21H2,1-2H3,(H,35,38)/t26-,29-/m0/s1
InChIKeySOMDVSXGKXKBLF-WNJJXGMVSA-N
XLogP3.07
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile (CID 131890029) is 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile is COCCN1CC(=O)N[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile?
The InChIKey is SOMDVSXGKXKBLF-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-40-13-12-36-20-31(38)35-26-18-37(30-10-7-24(16-33)17-34-30)19-29(26)42-21-23-4-3-5-25(14-23)43-28-15-22(8-11-32(36)39)6-9-27(28)41-2/h3-7,9-10,14-15,17,26,29H,8,11-13,18-21H2,1-2H3,(H,35,38)/t26-,29-/m0/s1.
What are the key properties of 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile?
6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile has a molecular weight of 585.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10S,14S)-25-methoxy-18-(2-methoxyethyl)-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaen-12-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 131890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).