(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C21H26N4O4S — CID 98058449

IUPAC(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@H]2Cn2c(nc4ccccc4c2=O)C3)CC1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)23-10-8-14(9-11-23)20(26)25-15-6-7-16(25)13-24-19(12-15)22-18-5-3-2-4-17(18)21(24)27/h2-5,14-16H,6-13H2,1H3/t15-,16-/m0/s1
InChIKeyMJSLUVPFYSPWEC-HOTGVXAUSA-N
MW430.53 g/mol
LogP0.98
Rot. Bonds2

About (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 98058449) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID98058449
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@H]2Cn2c(nc4ccccc4c2=O)C3)CC1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)23-10-8-14(9-11-23)20(26)25-15-6-7-16(25)13-24-19(12-15)22-18-5-3-2-4-17(18)21(24)27/h2-5,14-16H,6-13H2,1H3/t15-,16-/m0/s1
InChIKeyMJSLUVPFYSPWEC-HOTGVXAUSA-N
XLogP0.98
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058425
(1S,14S)-17-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 124817623
(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058484
17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 46960603
(1S,14S)-17-(furan-2-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058433
(1S,14S)-17-[2-(2-oxopyrrolidin-1-yl)acetyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058488
(1S,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98136520
(1R,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 51587096
17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 110212682
[(2S,6R)-2-methyl-6-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 96535829
(1-methylsulfonylpiperidin-4-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178080
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 98058449) is (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is CS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@H]2Cn2c(nc4ccccc4c2=O)C3)CC1.
What is the InChIKey of (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is MJSLUVPFYSPWEC-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-30(28,29)23-10-8-14(9-11-23)20(26)25-15-6-7-16(25)13-24-19(12-15)22-18-5-3-2-4-17(18)21(24)27/h2-5,14-16H,6-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 430.53 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 98058449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).