(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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

C31H38N6O5S — CID 161130433

IUPAC(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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
SMILESCC1(CCOc2cccn(-c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2=O)CC1
InChIInChI=1S/C31H38N6O5S/c1-30(2)19-21-7-5-16-32-24-9-4-10-26(33-24)43(40,41)35-28(38)22-11-12-25(34-27(22)37(30)20-21)36-17-6-8-23(29(36)39)42-18-15-31(3)13-14-31/h4,6,8-12,17,21H,5,7,13-16,18-20H2,1-3H3,(H,32,33)(H,35,38)/t21-/m0/s1
InChIKeyZCNRRLKDBUPFIZ-NRFANRHFSA-N
MW606.75 g/mol
LogP4.13
Rot. Bonds5

About (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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

(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 (PubChem CID 161130433) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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.

Molecular Properties

Compound Name(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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
PubChem CID161130433
Molecular FormulaC31H38N6O5S
Molecular Weight606.75 g/mol
Exact Mass606.26
IUPAC Name(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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
SMILESCC1(CCOc2cccn(-c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2=O)CC1
InChIInChI=1S/C31H38N6O5S/c1-30(2)19-21-7-5-16-32-24-9-4-10-26(33-24)43(40,41)35-28(38)22-11-12-25(34-27(22)37(30)20-21)36-17-6-8-23(29(36)39)42-18-15-31(3)13-14-31/h4,6,8-12,17,21H,5,7,13-16,18-20H2,1-3H3,(H,32,33)(H,35,38)/t21-/m0/s1
InChIKeyZCNRRLKDBUPFIZ-NRFANRHFSA-N
XLogP4.13
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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?
The IUPAC name of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 161130433) is (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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.
What is the SMILES notation for (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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?
The canonical SMILES for (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 is CC1(CCOc2cccn(-c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2=O)CC1.
What is the InChIKey of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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?
The InChIKey is ZCNRRLKDBUPFIZ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-30(2)19-21-7-5-16-32-24-9-4-10-26(33-24)43(40,41)35-28(38)22-11-12-25(34-27(22)37(30)20-21)36-17-6-8-23(29(36)39)42-18-15-31(3)13-14-31/h4,6,8-12,17,21H,5,7,13-16,18-20H2,1-3H3,(H,32,33)(H,35,38)/t21-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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?
(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 has a molecular weight of 606.75 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-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 is sourced from PubChem (CID 161130433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).