(14R)-8-[3-(3,3-dicyclopropylpropoxy)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

C32H41N7O4S — CID 139400142

IUPAC(14R)-8-[3-(3,3-dicyclopropylpropoxy)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
SMILESCC1(C)C[C@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2
InChIInChI=1S/C32H41N7O4S/c1-32(2)19-21-5-4-16-33-26-6-3-7-29(34-26)44(41,42)37-31(40)25-12-13-27(35-30(25)38(32)20-21)39-17-14-28(36-39)43-18-15-24(22-8-9-22)23-10-11-23/h3,6-7,12-14,17,21-24H,4-5,8-11,15-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m1/s1
InChIKeyKFHWALZGMQAFTD-OAQYLSRUSA-N
MW619.79 g/mol
LogP4.80
Rot. Bonds7

About (14R)-8-[3-(3,3-dicyclopropylpropoxy)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

(14R)-8-[3-(3,3-dicyclopropylpropoxy)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 139400142) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is (14R)-8-[3-(3,3-dicyclopropylpropoxy)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(14R)-8-[3-(3,3-dicyclopropylpropoxy)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 CID139400142
Molecular FormulaC32H41N7O4S
Molecular Weight619.79 g/mol
Exact Mass619.29
IUPAC Name(14R)-8-[3-(3,3-dicyclopropylpropoxy)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
SMILESCC1(C)C[C@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2
InChIInChI=1S/C32H41N7O4S/c1-32(2)19-21-5-4-16-33-26-6-3-7-29(34-26)44(41,42)37-31(40)25-12-13-27(35-30(25)38(32)20-21)39-17-14-28(36-39)43-18-15-24(22-8-9-22)23-10-11-23/h3,6-7,12-14,17,21-24H,4-5,8-11,15-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m1/s1
InChIKeyKFHWALZGMQAFTD-OAQYLSRUSA-N
XLogP4.80
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 139400142) is (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 CC1(C)C[C@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2.
What is the InChIKey of (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 KFHWALZGMQAFTD-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H41N7O4S/c1-32(2)19-21-5-4-16-33-26-6-3-7-29(34-26)44(41,42)37-31(40)25-12-13-27(35-30(25)38(32)20-21)39-17-14-28(36-39)43-18-15-24(22-8-9-22)23-10-11-23/h3,6-7,12-14,17,21-24H,4-5,8-11,15-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m1/s1.
What are the key properties of (14R)-8-[3-(3,3-dicyclopropylpropoxy)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?
(14R)-8-[3-(3,3-dicyclopropylpropoxy)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 619.79 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-8-[3-(3,3-dicyclopropylpropoxy)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 139400142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).