(14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C25H30N6O3S — CID 159670390

IUPAC(14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCCc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C25H30N6O3S/c1-17-13-14-31(28-17)21-12-11-20-23(27-21)30-16-18(15-25(30,2)3)7-4-5-8-19-9-6-10-22(26-19)35(33,34)29-24(20)32/h6,9-14,18H,4-5,7-8,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyFHSZOTHQADHMLZ-SFHVURJKSA-N
MW494.62 g/mol
LogP3.42
Rot. Bonds1

About (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 159670390) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID159670390
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name(14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCCc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C25H30N6O3S/c1-17-13-14-31(28-17)21-12-11-20-23(27-21)30-16-18(15-25(30,2)3)7-4-5-8-19-9-6-10-22(26-19)35(33,34)29-24(20)32/h6,9-14,18H,4-5,7-8,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyFHSZOTHQADHMLZ-SFHVURJKSA-N
XLogP3.42
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 159670390) is (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is Cc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCCc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.
What is the InChIKey of (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is FHSZOTHQADHMLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17-13-14-31(28-17)21-12-11-20-23(27-21)30-16-18(15-25(30,2)3)7-4-5-8-19-9-6-10-22(26-19)35(33,34)29-24(20)32/h6,9-14,18H,4-5,7-8,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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 494.62 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-8-(3-methylpyrazol-1-yl)-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[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 159670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).