2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde

C28H28N4O2S — CID 166461455

IUPAC2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CC=O)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C28H28N4O2S/c1-17-16-29-26-25-21-6-7-22(31-23(21)8-9-24(25)35-27(26)28(34)30-17)19-2-4-20(5-3-19)32-13-10-18(11-14-32)12-15-33/h2-9,15,17-18,29H,10-14,16H2,1H3,(H,30,34)/t17-/m1/s1
InChIKeyCGQJUJKUAMOVRI-QGZVFWFLSA-N
MW484.63 g/mol
LogP5.47
Rot. Bonds4

About 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde

2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde (PubChem CID 166461455) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde
PubChem CID166461455
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CC=O)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C28H28N4O2S/c1-17-16-29-26-25-21-6-7-22(31-23(21)8-9-24(25)35-27(26)28(34)30-17)19-2-4-20(5-3-19)32-13-10-18(11-14-32)12-15-33/h2-9,15,17-18,29H,10-14,16H2,1H3,(H,30,34)/t17-/m1/s1
InChIKeyCGQJUJKUAMOVRI-QGZVFWFLSA-N
XLogP5.47
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde (CID 166461455) is 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CC=O)CC6)cc5)ccc4c23)C(=O)N1.
What is the InChIKey of 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde?
The InChIKey is CGQJUJKUAMOVRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-17-16-29-26-25-21-6-7-22(31-23(21)8-9-24(25)35-27(26)28(34)30-17)19-2-4-20(5-3-19)32-13-10-18(11-14-32)12-15-33/h2-9,15,17-18,29H,10-14,16H2,1H3,(H,30,34)/t17-/m1/s1.
What are the key properties of 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde?
2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde has a molecular weight of 484.63 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 166461455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).