1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone

C32H28N4O2 — CID 135296259

IUPAC1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CN(C(C)=O)C[C@@H]42)c(-c2ccccc2)n1
InChIInChI=1S/C32H28N4O2/c1-20(37)35-18-25-26(19-35)32-33-27-15-13-23(17-28(27)36(32)31(25)22-11-7-4-8-12-22)24-14-16-29(38-2)34-30(24)21-9-5-3-6-10-21/h3-17,25-26,31H,18-19H2,1-2H3/t25-,26+,31-/m0/s1
InChIKeyDRDBBHMTICZPRZ-HEHLMWRFSA-N
MW500.60 g/mol
LogP5.94
Rot. Bonds4

About 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone

1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone (PubChem CID 135296259) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone.

Molecular Properties

Compound Name1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone
PubChem CID135296259
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CN(C(C)=O)C[C@@H]42)c(-c2ccccc2)n1
InChIInChI=1S/C32H28N4O2/c1-20(37)35-18-25-26(19-35)32-33-27-15-13-23(17-28(27)36(32)31(25)22-11-7-4-8-12-22)24-14-16-29(38-2)34-30(24)21-9-5-3-6-10-21/h3-17,25-26,31H,18-19H2,1-2H3/t25-,26+,31-/m0/s1
InChIKeyDRDBBHMTICZPRZ-HEHLMWRFSA-N
XLogP5.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone?
The IUPAC name of 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone (CID 135296259) is 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone.
What is the SMILES notation for 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone?
The canonical SMILES for 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone is COc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CN(C(C)=O)C[C@@H]42)c(-c2ccccc2)n1.
What is the InChIKey of 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone?
The InChIKey is DRDBBHMTICZPRZ-HEHLMWRFSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-20(37)35-18-25-26(19-35)32-33-27-15-13-23(17-28(27)36(32)31(25)22-11-7-4-8-12-22)24-14-16-29(38-2)34-30(24)21-9-5-3-6-10-21/h3-17,25-26,31H,18-19H2,1-2H3/t25-,26+,31-/m0/s1.
What are the key properties of 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone?
1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone has a molecular weight of 500.60 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S,14R,15R)-4-(6-methoxy-2-phenyl-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraen-12-yl]ethanone is sourced from PubChem (CID 135296259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).