8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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

C25H31N5O2S — CID 153335884

IUPAC8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(C4=CCCCO4)nc3N1C2
InChIInChI=1S/C25H31N5O2S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)33-29-24(31)18-11-12-19(20-8-3-4-14-32-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31)
InChIKeyAQHJVCSQZUHQKX-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.88
Rot. Bonds1

About 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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

8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 153335884) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 Name8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 CID153335884
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(C4=CCCCO4)nc3N1C2
InChIInChI=1S/C25H31N5O2S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)33-29-24(31)18-11-12-19(20-8-3-4-14-32-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31)
InChIKeyAQHJVCSQZUHQKX-UHFFFAOYSA-N
XLogP4.88
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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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Related Compounds

Preparation of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400131
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[3.4]octan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
CID 130203190
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
CID 130203242
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 131971055
N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide
CID 131971078
N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 137439119
N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 138714945
[1-[3-[(6-Amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite
CID 139574081
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylamino)sulfanylpyridin-2-yl]-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxamide
CID 153625371
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156088764
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-3-[5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156088765
6-tert-butyl-2-fluoro-N-[[4-phenylmethoxy-6-[3-(1,5,5-trimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfinyl]pyridine-3-carboxamide
CID 156088783

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 153335884) is 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(C4=CCCCO4)nc3N1C2.
What is the InChIKey of 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 AQHJVCSQZUHQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)33-29-24(31)18-11-12-19(20-8-3-4-14-32-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31).
What are the key properties of 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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?
8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 465.62 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2-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 153335884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).