3-[4-(aminomethyl)-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

C31H39N7O3S — CID 156639323

IUPAC3-[4-(aminomethyl)-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
SMILESCC(C)(C)c1ccc2c(n1)N1CC3(CC3CC(c3cc(CN)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C31H39N7O3S/c1-29(2,3)24-10-9-21-27(35-24)38-18-31(17-30(38,4)5)15-20(31)14-23(22-13-19(16-32)11-12-33-22)34-25-7-6-8-26(36-25)42(40,41)37-28(21)39/h6-13,20,23H,14-18,32H2,1-5H3,(H,34,36)(H,37,39)
InChIKeyUWPTVBUIJANWOZ-UHFFFAOYSA-N
MW589.77 g/mol
LogP4.30
Rot. Bonds2

About 3-[4-(aminomethyl)-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

3-[4-(aminomethyl)-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 (PubChem CID 156639323) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-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.

Molecular Properties

Compound Name3-[4-(aminomethyl)-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
PubChem CID156639323
Molecular FormulaC31H39N7O3S
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Name3-[4-(aminomethyl)-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
SMILESCC(C)(C)c1ccc2c(n1)N1CC3(CC3CC(c3cc(CN)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C31H39N7O3S/c1-29(2,3)24-10-9-21-27(35-24)38-18-31(17-30(38,4)5)15-20(31)14-23(22-13-19(16-32)11-12-33-22)34-25-7-6-8-26(36-25)42(40,41)37-28(21)39/h6-13,20,23H,14-18,32H2,1-5H3,(H,34,36)(H,37,39)
InChIKeyUWPTVBUIJANWOZ-UHFFFAOYSA-N
XLogP4.30
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-(aminomethyl)-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 with MolForge

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Related Compounds

(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
(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
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
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
(14S)-17-[4-(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;bis(tert-butyl N-[[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]methyl]carbamate);(14S)-8-tert-butyl-17-(4-chloro-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;methyl N-[[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]methyl]carbamate
CID 167672577
(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
(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
(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
bis(tert-butyl N-[[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]methyl]carbamate);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]pyridine-4-carbonitrile
CID 167650971
(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
(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
(14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-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
CID 165372495

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-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?
The IUPAC name of 3-[4-(aminomethyl)-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 156639323) is 3-[4-(aminomethyl)-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.
What is the SMILES notation for 3-[4-(aminomethyl)-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?
The canonical SMILES for 3-[4-(aminomethyl)-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 is CC(C)(C)c1ccc2c(n1)N1CC3(CC3CC(c3cc(CN)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of 3-[4-(aminomethyl)-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?
The InChIKey is UWPTVBUIJANWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-29(2,3)24-10-9-21-27(35-24)38-18-31(17-30(38,4)5)15-20(31)14-23(22-13-19(16-32)11-12-33-22)34-25-7-6-8-26(36-25)42(40,41)37-28(21)39/h6-13,20,23H,14-18,32H2,1-5H3,(H,34,36)(H,37,39).
What are the key properties of 3-[4-(aminomethyl)-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?
3-[4-(aminomethyl)-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 has a molecular weight of 589.77 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-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 is sourced from PubChem (CID 156639323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).