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

C31H39BrN6OS — CID 156638957

IUPAC17-[(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
SMILESCC1CC(Cc2ccc(Br)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C
InChIInChI=1S/C31H39BrN6OS/c1-19-14-23(15-22-11-10-21(32)17-33-22)34-26-8-7-9-27(36-26)40-37-29(39)24-12-13-25(30(2,3)4)35-28(24)38-18-20(19)16-31(38,5)6/h7-13,17,19-20,23H,14-16,18H2,1-6H3,(H,34,36)(H,37,39)
InChIKeyMVVTUKZETDFFFC-UHFFFAOYSA-N
MW623.67 g/mol
LogP7.04
Rot. Bonds2

About 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

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 (PubChem CID 156638957) has the molecular formula C31H39BrN6OS and a molecular weight of 623.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID156638957
Molecular FormulaC31H39BrN6OS
Molecular Weight623.67 g/mol
Exact Mass622.21
IUPAC Name17-[(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
SMILESCC1CC(Cc2ccc(Br)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C
InChIInChI=1S/C31H39BrN6OS/c1-19-14-23(15-22-11-10-21(32)17-33-22)34-26-8-7-9-27(36-26)40-37-29(39)24-12-13-25(30(2,3)4)35-28(24)38-18-20(19)16-31(38,5)6/h7-13,17,19-20,23H,14-16,18H2,1-6H3,(H,34,36)(H,37,39)
InChIKeyMVVTUKZETDFFFC-UHFFFAOYSA-N
XLogP7.04
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-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 163774273
3-(5-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 163550716
8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-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 139428424
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
(14S,17R)-17-[6-(aminomethyl)-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;hydrochloride
CID 164519205
8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
CID 167248340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(Cc2ccc(Br)cn2)Nc2cccc(n2)SNC(=O)c2ccc(C(C)(C)C)nc2N2CC1CC2(C)C.
What is the InChIKey of 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?
The InChIKey is MVVTUKZETDFFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN6OS/c1-19-14-23(15-22-11-10-21(32)17-33-22)34-26-8-7-9-27(36-26)40-37-29(39)24-12-13-25(30(2,3)4)35-28(24)38-18-20(19)16-31(38,5)6/h7-13,17,19-20,23H,14-16,18H2,1-6H3,(H,34,36)(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 623.67 g/mol, XLogP of 7.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156638957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).