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

C30H37ClN6OS — CID 156639554

IUPAC8-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
SMILESCC1CC(c2ccc(Cl)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C
InChIInChI=1S/C30H37ClN6OS/c1-18-14-23(22-12-10-20(31)16-32-22)33-25-8-7-9-26(35-25)39-36-28(38)21-11-13-24(29(2,3)4)34-27(21)37-17-19(18)15-30(37,5)6/h7-13,16,18-19,23H,14-15,17H2,1-6H3,(H,33,35)(H,36,38)
InChIKeyCDQJBRUPDVXMJD-UHFFFAOYSA-N
MW565.19 g/mol
LogP7.06
Rot. Bonds1

About 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

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 (PubChem CID 156639554) has the molecular formula C30H37ClN6OS and a molecular weight of 565.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID156639554
Molecular FormulaC30H37ClN6OS
Molecular Weight565.19 g/mol
Exact Mass564.24
IUPAC Name8-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
SMILESCC1CC(c2ccc(Cl)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C
InChIInChI=1S/C30H37ClN6OS/c1-18-14-23(22-12-10-20(31)16-32-22)33-25-8-7-9-26(35-25)39-36-28(38)21-11-13-24(29(2,3)4)34-27(21)37-17-19(18)15-30(37,5)6/h7-13,16,18-19,23H,14-15,17H2,1-6H3,(H,33,35)(H,36,38)
InChIKeyCDQJBRUPDVXMJD-UHFFFAOYSA-N
XLogP7.06
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.19
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 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-hexaene-17-carboxylate
CID 156639650
17-[(5-bromo-2-pyridinyl)methyl]-8-tert-butyl-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 156638957
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
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
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
(14S)-17-(5-amino-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
CID 164519084
(14S)-17-[5-(2-aminoethyl)-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
CID 165372461
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
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
(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156639215
(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156638869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(c2ccc(Cl)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C.
What is the InChIKey of 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?
The InChIKey is CDQJBRUPDVXMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6OS/c1-18-14-23(22-12-10-20(31)16-32-22)33-25-8-7-9-26(35-25)39-36-28(38)21-11-13-24(29(2,3)4)34-27(21)37-17-19(18)15-30(37,5)6/h7-13,16,18-19,23H,14-15,17H2,1-6H3,(H,33,35)(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 565.19 g/mol, XLogP of 7.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156639554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).