[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

C31H30N4O2 — CID 133078373

IUPAC[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(C2CC2)nc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H30N4O2/c36-31(26-18-33-30(34-19-26)23-14-15-23)35-20-25-11-4-6-12-28(25)32-17-24-10-5-7-13-29(24)37-21-27(35)16-22-8-2-1-3-9-22/h1-13,18-19,23,27,32H,14-17,20-21H2/t27-/m0/s1
InChIKeyIMCFQMZMSIZSJT-MHZLTWQESA-N
MW490.61 g/mol
LogP5.61
Rot. Bonds4

About [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (PubChem CID 133078373) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
PubChem CID133078373
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(C2CC2)nc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H30N4O2/c36-31(26-18-33-30(34-19-26)23-14-15-23)35-20-25-11-4-6-12-28(25)32-17-24-10-5-7-13-29(24)37-21-27(35)16-22-8-2-1-3-9-22/h1-13,18-19,23,27,32H,14-17,20-21H2/t27-/m0/s1
InChIKeyIMCFQMZMSIZSJT-MHZLTWQESA-N
XLogP5.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The IUPAC name of [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (CID 133078373) is [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The canonical SMILES for [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is O=C(c1cnc(C2CC2)nc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The InChIKey is IMCFQMZMSIZSJT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30N4O2/c36-31(26-18-33-30(34-19-26)23-14-15-23)35-20-25-11-4-6-12-28(25)32-17-24-10-5-7-13-29(24)37-21-27(35)16-22-8-2-1-3-9-22/h1-13,18-19,23,27,32H,14-17,20-21H2/t27-/m0/s1.
What are the key properties of [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone has a molecular weight of 490.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is sourced from PubChem (CID 133078373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).