1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C24H31N3O4 — CID 110160241

IUPAC1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)CCCc4cn[nH]c4)C[C@H]3C[C@H]21
InChIInChI=1S/C24H31N3O4/c1-24(2)18-11-16-14-27(21(29)8-3-5-15-12-25-26-13-15)10-9-20(16)30-22(18)17-6-4-7-19(28)23(17)31-24/h4,6-7,12-13,16,18,20,22,28H,3,5,8-11,14H2,1-2H3,(H,25,26)/t16-,18-,20-,22+/m1/s1
InChIKeyIKSJHIZLELEJRK-ZLLBNUPZSA-N
MW425.53 g/mol
LogP3.60
Rot. Bonds4

About 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 110160241) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID110160241
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)CCCc4cn[nH]c4)C[C@H]3C[C@H]21
InChIInChI=1S/C24H31N3O4/c1-24(2)18-11-16-14-27(21(29)8-3-5-15-12-25-26-13-15)10-9-20(16)30-22(18)17-6-4-7-19(28)23(17)31-24/h4,6-7,12-13,16,18,20,22,28H,3,5,8-11,14H2,1-2H3,(H,25,26)/t16-,18-,20-,22+/m1/s1
InChIKeyIKSJHIZLELEJRK-ZLLBNUPZSA-N
XLogP3.60
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 110160241) is 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)CCCc4cn[nH]c4)C[C@H]3C[C@H]21.
What is the InChIKey of 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is IKSJHIZLELEJRK-ZLLBNUPZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2)18-11-16-14-27(21(29)8-3-5-15-12-25-26-13-15)10-9-20(16)30-22(18)17-6-4-7-19(28)23(17)31-24/h4,6-7,12-13,16,18,20,22,28H,3,5,8-11,14H2,1-2H3,(H,25,26)/t16-,18-,20-,22+/m1/s1.
What are the key properties of 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 110160241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).