methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate

C28H29N5O5 — CID 174014062

IUPACmethyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCOc1c(cnn1C)-c1cc3c(nn(C4CCCCO4)c3cn1)C=C2
InChIInChI=1S/C28H29N5O5/c1-32-27-21(16-30-32)23-15-20-22(31-33(24(20)17-29-23)26-6-3-4-11-37-26)10-9-18-7-8-19(28(34)35-2)14-25(18)36-12-5-13-38-27/h7-10,14-17,26H,3-6,11-13H2,1-2H3
InChIKeyJUHUNZADZFNDOQ-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.65
Rot. Bonds2

About methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate

methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate (PubChem CID 174014062) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate
PubChem CID174014062
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Namemethyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCOc1c(cnn1C)-c1cc3c(nn(C4CCCCO4)c3cn1)C=C2
InChIInChI=1S/C28H29N5O5/c1-32-27-21(16-30-32)23-15-20-22(31-33(24(20)17-29-23)26-6-3-4-11-37-26)10-9-18-7-8-19(28(34)35-2)14-25(18)36-12-5-13-38-27/h7-10,14-17,26H,3-6,11-13H2,1-2H3
InChIKeyJUHUNZADZFNDOQ-UHFFFAOYSA-N
XLogP4.65
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate?
The IUPAC name of methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate (CID 174014062) is methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate.
What is the SMILES notation for methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate?
The canonical SMILES for methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate is COC(=O)c1ccc2c(c1)OCCCOc1c(cnn1C)-c1cc3c(nn(C4CCCCO4)c3cn1)C=C2.
What is the InChIKey of methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate?
The InChIKey is JUHUNZADZFNDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-32-27-21(16-30-32)23-15-20-22(31-33(24(20)17-29-23)26-6-3-4-11-37-26)10-9-18-7-8-19(28(34)35-2)14-25(18)36-12-5-13-38-27/h7-10,14-17,26H,3-6,11-13H2,1-2H3.
What are the key properties of methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate?
methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate is sourced from PubChem (CID 174014062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).