7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one

C34H44BrN5OS — CID 156639301

IUPAC7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one
SMILESCC(C)(C)c1ccnc(C2CCC3CN(c4cc(C(C)(C)C)c(Br)cc4C(=O)NSc4cccc(n4)N2)C(C)(C)C3)c1
InChIInChI=1S/C34H44BrN5OS/c1-32(2,3)22-14-15-36-27(16-22)26-13-12-21-19-34(7,8)40(20-21)28-18-24(33(4,5)6)25(35)17-23(28)31(41)39-42-30-11-9-10-29(37-26)38-30/h9-11,14-18,21,26H,12-13,19-20H2,1-8H3,(H,37,38)(H,39,41)
InChIKeyNXOYAMYZHSKEIW-UHFFFAOYSA-N
MW650.73 g/mol
LogP8.82
Rot. Bonds1

About 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one

7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one (PubChem CID 156639301) has the molecular formula C34H44BrN5OS and a molecular weight of 650.73 g/mol. Its IUPAC name is 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one
PubChem CID156639301
Molecular FormulaC34H44BrN5OS
Molecular Weight650.73 g/mol
Exact Mass649.24
IUPAC Name7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one
SMILESCC(C)(C)c1ccnc(C2CCC3CN(c4cc(C(C)(C)C)c(Br)cc4C(=O)NSc4cccc(n4)N2)C(C)(C)C3)c1
InChIInChI=1S/C34H44BrN5OS/c1-32(2,3)22-14-15-36-27(16-22)26-13-12-21-19-34(7,8)40(20-21)28-18-24(33(4,5)6)25(35)17-23(28)31(41)39-42-30-11-9-10-29(37-26)38-30/h9-11,14-18,21,26H,12-13,19-20H2,1-8H3,(H,37,38)(H,39,41)
InChIKeyNXOYAMYZHSKEIW-UHFFFAOYSA-N
XLogP8.82
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 156638903
12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639251
8-tert-butyl-12,12,17-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639515
(18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one
CID 165372680
(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519259
8-tert-butyl-17-ethenyl-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
CID 156639179
6-(8-tert-butyl-12,12,15-trimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)pyridine-2-carbonitrile
CID 156639170
8-tert-butyl-17-(5-chloro-2-pyridinyl)-12,12,15-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639554
(14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-[4-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbut-1-enylboronic acid
CID 167673405
(14S,17S)-8-tert-butyl-12,12-dimethyl-17-[4-(oxetan-3-yl)-2-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372587
7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639064
3-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-4-pyridinyl]propanenitrile
CID 164519093

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one?
The IUPAC name of 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one (CID 156639301) is 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one.
What is the SMILES notation for 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one?
The canonical SMILES for 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one is CC(C)(C)c1ccnc(C2CCC3CN(c4cc(C(C)(C)C)c(Br)cc4C(=O)NSc4cccc(n4)N2)C(C)(C)C3)c1.
What is the InChIKey of 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one?
The InChIKey is NXOYAMYZHSKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44BrN5OS/c1-32(2,3)22-14-15-36-27(16-22)26-13-12-21-19-34(7,8)40(20-21)28-18-24(33(4,5)6)25(35)17-23(28)31(41)39-42-30-11-9-10-29(37-26)38-30/h9-11,14-18,21,26H,12-13,19-20H2,1-8H3,(H,37,38)(H,39,41).
What are the key properties of 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one?
7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one has a molecular weight of 650.73 g/mol, XLogP of 8.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).