1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone

C24H34N4O4 — CID 110065869

IUPAC1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCCOc1cccc2c1OCCOCCN(C(=O)Cn1cc(C)cn1)C[C@@H]1CCCN1C2
InChIInChI=1S/C24H34N4O4/c1-3-31-22-8-4-6-20-16-26-9-5-7-21(26)17-27(10-11-30-12-13-32-24(20)22)23(29)18-28-15-19(2)14-25-28/h4,6,8,14-15,21H,3,5,7,9-13,16-18H2,1-2H3/t21-/m0/s1
InChIKeyCBZUMNMLGQFWQP-NRFANRHFSA-N
MW442.56 g/mol
LogP2.49
Rot. Bonds4

About 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110065869) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110065869
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCCOc1cccc2c1OCCOCCN(C(=O)Cn1cc(C)cn1)C[C@@H]1CCCN1C2
InChIInChI=1S/C24H34N4O4/c1-3-31-22-8-4-6-20-16-26-9-5-7-21(26)17-27(10-11-30-12-13-32-24(20)22)23(29)18-28-15-19(2)14-25-28/h4,6,8,14-15,21H,3,5,7,9-13,16-18H2,1-2H3/t21-/m0/s1
InChIKeyCBZUMNMLGQFWQP-NRFANRHFSA-N
XLogP2.49
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110065869) is 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone is CCOc1cccc2c1OCCOCCN(C(=O)Cn1cc(C)cn1)C[C@@H]1CCCN1C2.
What is the InChIKey of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is CBZUMNMLGQFWQP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-3-31-22-8-4-6-20-16-26-9-5-7-21(26)17-27(10-11-30-12-13-32-24(20)22)23(29)18-28-15-19(2)14-25-28/h4,6,8,14-15,21H,3,5,7,9-13,16-18H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110065869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).