5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H27N5O4 — CID 92549174

IUPAC5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H27N5O4/c1-13(26)24-8-4-3-5-17(24)16-11-18-21-15-6-9-23(19(27)7-10-29-2)12-14(15)20(28)25(18)22-16/h11,17,22H,3-10,12H2,1-2H3/t17-/m1/s1
InChIKeyIHADSQKDZHUYJG-QGZVFWFLSA-N
MW401.47 g/mol
LogP1.02
Rot. Bonds4

About 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549174) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549174
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H27N5O4/c1-13(26)24-8-4-3-5-17(24)16-11-18-21-15-6-9-23(19(27)7-10-29-2)12-14(15)20(28)25(18)22-16/h11,17,22H,3-10,12H2,1-2H3/t17-/m1/s1
InChIKeyIHADSQKDZHUYJG-QGZVFWFLSA-N
XLogP1.02
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080380
11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549463
11-butanoyl-5-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080367
5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549172
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455
11-acetyl-5-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553013
11-(cyclobutanecarbonyl)-5-[(2S)-1-propanoylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083442
11-(2-methylpropanoyl)-5-[1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227286
11-(2-methylpropanoyl)-5-(1-propanoylpiperidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227288
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
11-acetyl-5-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549480

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549174) is 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IHADSQKDZHUYJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-13(26)24-8-4-3-5-17(24)16-11-18-21-15-6-9-23(19(27)7-10-29-2)12-14(15)20(28)25(18)22-16/h11,17,22H,3-10,12H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 401.47 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92549174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).