10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C20H26N4O3 — CID 92701661

IUPAC10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(CCCC(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H26N4O3/c1-13-9-14(2)12-22(11-13)19(25)5-4-7-23-20(26)17-10-18-16(6-8-27-18)24(17)15(3)21-23/h6,8,10,13-14H,4-5,7,9,11-12H2,1-3H3/t13-,14+
InChIKeyRVOQHEBARZJHJA-OKILXGFUSA-N
MW370.45 g/mol
LogP2.84
Rot. Bonds4

About 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 92701661) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID92701661
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(CCCC(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H26N4O3/c1-13-9-14(2)12-22(11-13)19(25)5-4-7-23-20(26)17-10-18-16(6-8-27-18)24(17)15(3)21-23/h6,8,10,13-14H,4-5,7,9,11-12H2,1-3H3/t13-,14+
InChIKeyRVOQHEBARZJHJA-OKILXGFUSA-N
XLogP2.84
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 92701661) is 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is Cc1nn(CCCC(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)c2cc3occc3n12.
What is the InChIKey of 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is RVOQHEBARZJHJA-OKILXGFUSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-9-14(2)12-22(11-13)19(25)5-4-7-23-20(26)17-10-18-16(6-8-27-18)24(17)15(3)21-23/h6,8,10,13-14H,4-5,7,9,11-12H2,1-3H3/t13-,14+.
What are the key properties of 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 370.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 92701661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).