5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole

C24H27N7O2 — CID 163801851

IUPAC5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1ncc(CN3CCCC3)c1Cc1c(-c3nc(C(C)C)no3)ncn1-2
InChIInChI=1S/C24H27N7O2/c1-15(2)23-27-24(33-28-23)22-21-11-19-16(13-29-8-4-5-9-29)12-26-31(19)20-10-17(32-3)6-7-18(20)30(21)14-25-22/h6-7,10,12,14-15H,4-5,8-9,11,13H2,1-3H3
InChIKeyNFRGQWRWTHHYBW-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.74
Rot. Bonds5

About 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 163801851) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID163801851
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1ncc(CN3CCCC3)c1Cc1c(-c3nc(C(C)C)no3)ncn1-2
InChIInChI=1S/C24H27N7O2/c1-15(2)23-27-24(33-28-23)22-21-11-19-16(13-29-8-4-5-9-29)12-26-31(19)20-10-17(32-3)6-7-18(20)30(21)14-25-22/h6-7,10,12,14-15H,4-5,8-9,11,13H2,1-3H3
InChIKeyNFRGQWRWTHHYBW-UHFFFAOYSA-N
XLogP3.74
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 163801851) is 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole is COc1ccc2c(c1)-n1ncc(CN3CCCC3)c1Cc1c(-c3nc(C(C)C)no3)ncn1-2.
What is the InChIKey of 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is NFRGQWRWTHHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15(2)23-27-24(33-28-23)22-21-11-19-16(13-29-8-4-5-9-29)12-26-31(19)20-10-17(32-3)6-7-18(20)30(21)14-25-22/h6-7,10,12,14-15H,4-5,8-9,11,13H2,1-3H3.
What are the key properties of 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 445.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 163801851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).