(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C18H26N4O4S — CID 136676366

IUPAC(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O4S/c1-11-19-16-10-14-4-3-13(9-15(16)17(23)20-11)22(14)18(24)12-5-7-21(8-6-12)27(2,25)26/h12-14H,3-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1
InChIKeyVLZDJOLZTMSLHZ-KBPBESRZSA-N
MW394.50 g/mol
LogP0.21
Rot. Bonds2

About (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136676366) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136676366
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O4S/c1-11-19-16-10-14-4-3-13(9-15(16)17(23)20-11)22(14)18(24)12-5-7-21(8-6-12)27(2,25)26/h12-14H,3-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1
InChIKeyVLZDJOLZTMSLHZ-KBPBESRZSA-N
XLogP0.21
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136676366) is (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is VLZDJOLZTMSLHZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-11-19-16-10-14-4-3-13(9-15(16)17(23)20-11)22(14)18(24)12-5-7-21(8-6-12)27(2,25)26/h12-14H,3-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1.
What are the key properties of (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 394.50 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136676366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).