(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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

C28H37N7O4S — CID 160958958

IUPAC(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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
SMILESCC(C)(C)COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C28H37N7O4S/c1-27(2,3)18-39-23-13-15-35(32-23)22-12-11-20-25(31-22)34-17-19(16-28(34,4)5)8-7-14-29-21-9-6-10-24(30-21)40(37,38)33-26(20)36/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,29,30)(H,33,36)/t19-/m0/s1
InChIKeyDFNJVRPOKAJLSQ-IBGZPJMESA-N
MW567.72 g/mol
LogP4.02
Rot. Bonds3

About (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 (PubChem CID 160958958) has the molecular formula C28H37N7O4S and a molecular weight of 567.72 g/mol. Its IUPAC name is (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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.

Molecular Properties

Compound Name(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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
PubChem CID160958958
Molecular FormulaC28H37N7O4S
Molecular Weight567.72 g/mol
Exact Mass567.26
IUPAC Name(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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
SMILESCC(C)(C)COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C28H37N7O4S/c1-27(2,3)18-39-23-13-15-35(32-23)22-12-11-20-25(31-22)34-17-19(16-28(34,4)5)8-7-14-29-21-9-6-10-24(30-21)40(37,38)33-26(20)36/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,29,30)(H,33,36)/t19-/m0/s1
InChIKeyDFNJVRPOKAJLSQ-IBGZPJMESA-N
XLogP4.02
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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?
The IUPAC name of (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 160958958) is (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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.
What is the SMILES notation for (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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?
The canonical SMILES for (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 is CC(C)(C)COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.
What is the InChIKey of (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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?
The InChIKey is DFNJVRPOKAJLSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H37N7O4S/c1-27(2,3)18-39-23-13-15-35(32-23)22-12-11-20-25(31-22)34-17-19(16-28(34,4)5)8-7-14-29-21-9-6-10-24(30-21)40(37,38)33-26(20)36/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,29,30)(H,33,36)/t19-/m0/s1.
What are the key properties of (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 has a molecular weight of 567.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-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 is sourced from PubChem (CID 160958958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).