1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone

C30H34N4O4 — CID 172745619

IUPAC1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@@]13CCN(C(=O)Cn4cc(C)cn4)CC[C@@]1(O)[C@@H](C2)N(C(=O)c1ccccc1)CC3
InChIInChI=1S/C30H34N4O4/c1-21-18-31-33(19-21)20-27(35)32-13-10-29-11-15-34(28(36)22-6-4-3-5-7-22)26(30(29,37)12-14-32)16-23-8-9-24(38-2)17-25(23)29/h3-9,17-19,26,37H,10-16,20H2,1-2H3/t26-,29+,30-/m1/s1
InChIKeyJRIHZTZXIUAOLY-JJZPZGAKSA-N
MW514.63 g/mol
LogP2.96
Rot. Bonds4

About 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 172745619) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID172745619
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@@]13CCN(C(=O)Cn4cc(C)cn4)CC[C@@]1(O)[C@@H](C2)N(C(=O)c1ccccc1)CC3
InChIInChI=1S/C30H34N4O4/c1-21-18-31-33(19-21)20-27(35)32-13-10-29-11-15-34(28(36)22-6-4-3-5-7-22)26(30(29,37)12-14-32)16-23-8-9-24(38-2)17-25(23)29/h3-9,17-19,26,37H,10-16,20H2,1-2H3/t26-,29+,30-/m1/s1
InChIKeyJRIHZTZXIUAOLY-JJZPZGAKSA-N
XLogP2.96
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 172745619) is 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone is COc1ccc2c(c1)[C@@]13CCN(C(=O)Cn4cc(C)cn4)CC[C@@]1(O)[C@@H](C2)N(C(=O)c1ccccc1)CC3.
What is the InChIKey of 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is JRIHZTZXIUAOLY-JJZPZGAKSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-21-18-31-33(19-21)20-27(35)32-13-10-29-11-15-34(28(36)22-6-4-3-5-7-22)26(30(29,37)12-14-32)16-23-8-9-24(38-2)17-25(23)29/h3-9,17-19,26,37H,10-16,20H2,1-2H3/t26-,29+,30-/m1/s1.
What are the key properties of 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 514.63 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 172745619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).