1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one

C22H24N6O3 — CID 170105321

IUPAC1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one
SMILESCCN1CC2(COc3c(-c4cnn(C)c4)c(OC)cc4ncc5c(c34)n2c(=O)n5C)C1
InChIInChI=1S/C22H24N6O3/c1-5-27-10-22(11-27)12-31-20-17(13-7-24-25(2)9-13)16(30-4)6-14-18(20)19-15(8-23-14)26(3)21(29)28(19)22/h6-9H,5,10-12H2,1-4H3
InChIKeyNYPAOIURDAXVHD-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.72
Rot. Bonds3

About 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one

1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one (PubChem CID 170105321) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one.

Molecular Properties

Compound Name1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one
PubChem CID170105321
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one
SMILESCCN1CC2(COc3c(-c4cnn(C)c4)c(OC)cc4ncc5c(c34)n2c(=O)n5C)C1
InChIInChI=1S/C22H24N6O3/c1-5-27-10-22(11-27)12-31-20-17(13-7-24-25(2)9-13)16(30-4)6-14-18(20)19-15(8-23-14)26(3)21(29)28(19)22/h6-9H,5,10-12H2,1-4H3
InChIKeyNYPAOIURDAXVHD-UHFFFAOYSA-N
XLogP1.72
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one?
The IUPAC name of 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one (CID 170105321) is 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one.
What is the SMILES notation for 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one?
The canonical SMILES for 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one is CCN1CC2(COc3c(-c4cnn(C)c4)c(OC)cc4ncc5c(c34)n2c(=O)n5C)C1.
What is the InChIKey of 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one?
The InChIKey is NYPAOIURDAXVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-5-27-10-22(11-27)12-31-20-17(13-7-24-25(2)9-13)16(30-4)6-14-18(20)19-15(8-23-14)26(3)21(29)28(19)22/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one?
1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one has a molecular weight of 420.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one is sourced from PubChem (CID 170105321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).