8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

C30H39N7O4S — CID 139399818

IUPAC8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)CC2CCCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5CCCC5)n4)nc3N1C2
InChIInChI=1S/C30H39N7O4S/c1-30(2)17-22-9-5-6-15-31-25-12-10-23(18-32-25)42(39,40)35-29(38)24-11-13-26(33-28(24)36(30)19-22)37-16-14-27(34-37)41-20-21-7-3-4-8-21/h10-14,16,18,21-22H,3-9,15,17,19-20H2,1-2H3,(H,31,32)(H,35,38)
InChIKeyPYRFRUAHPVXOCV-UHFFFAOYSA-N
MW593.75 g/mol
LogP4.55
Rot. Bonds4

About 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (PubChem CID 139399818) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

Molecular Properties

Compound Name8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
PubChem CID139399818
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC Name8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)CC2CCCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5CCCC5)n4)nc3N1C2
InChIInChI=1S/C30H39N7O4S/c1-30(2)17-22-9-5-6-15-31-25-12-10-23(18-32-25)42(39,40)35-29(38)24-11-13-26(33-28(24)36(30)19-22)37-16-14-27(34-37)41-20-21-7-3-4-8-21/h10-14,16,18,21-22H,3-9,15,17,19-20H2,1-2H3,(H,31,32)(H,35,38)
InChIKeyPYRFRUAHPVXOCV-UHFFFAOYSA-N
XLogP4.55
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The IUPAC name of 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (CID 139399818) is 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.
What is the SMILES notation for 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The canonical SMILES for 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is CC1(C)CC2CCCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5CCCC5)n4)nc3N1C2.
What is the InChIKey of 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The InChIKey is PYRFRUAHPVXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-30(2)17-22-9-5-6-15-31-25-12-10-23(18-32-25)42(39,40)35-29(38)24-11-13-26(33-28(24)36(30)19-22)37-16-14-27(34-37)41-20-21-7-3-4-8-21/h10-14,16,18,21-22H,3-9,15,17,19-20H2,1-2H3,(H,31,32)(H,35,38).
What are the key properties of 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one has a molecular weight of 593.75 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(cyclopentylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is sourced from PubChem (CID 139399818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).