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

C28H28N4O — CID 155131802

IUPAC(10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CNC[C@@H]42)c(C2CCC2)n1
InChIInChI=1S/C28H28N4O/c1-33-25-13-11-20(26(31-25)17-8-5-9-17)19-10-12-23-24(14-19)32-27(18-6-3-2-4-7-18)21-15-29-16-22(21)28(32)30-23/h2-4,6-7,10-14,17,21-22,27,29H,5,8-9,15-16H2,1H3/t21-,22+,27-/m0/s1
InChIKeyASGBCTSTOZWNKR-XXAUWVGASA-N
MW436.56 g/mol
LogP5.28
Rot. Bonds4

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

(10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene (PubChem CID 155131802) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name(10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene
PubChem CID155131802
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CNC[C@@H]42)c(C2CCC2)n1
InChIInChI=1S/C28H28N4O/c1-33-25-13-11-20(26(31-25)17-8-5-9-17)19-10-12-23-24(14-19)32-27(18-6-3-2-4-7-18)21-15-29-16-22(21)28(32)30-23/h2-4,6-7,10-14,17,21-22,27,29H,5,8-9,15-16H2,1H3/t21-,22+,27-/m0/s1
InChIKeyASGBCTSTOZWNKR-XXAUWVGASA-N
XLogP5.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene?
The IUPAC name of (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene (CID 155131802) is (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene.
What is the SMILES notation for (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene?
The canonical SMILES for (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene is COc1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2)[C@H]2CNC[C@@H]42)c(C2CCC2)n1.
What is the InChIKey of (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene?
The InChIKey is ASGBCTSTOZWNKR-XXAUWVGASA-N. The full InChI is InChI=1S/C28H28N4O/c1-33-25-13-11-20(26(31-25)17-8-5-9-17)19-10-12-23-24(14-19)32-27(18-6-3-2-4-7-18)21-15-29-16-22(21)28(32)30-23/h2-4,6-7,10-14,17,21-22,27,29H,5,8-9,15-16H2,1H3/t21-,22+,27-/m0/s1.
What are the key properties of (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene?
(10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene has a molecular weight of 436.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R,15R)-4-(2-cyclobutyl-6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene is sourced from PubChem (CID 155131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).