(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H26N4O2 — CID 110199367

IUPAC(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)c2cnccn2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C18H26N4O2/c1-21-11-4-2-3-5-12-22(16-8-6-7-14(16)17(21)23)18(24)15-13-19-9-10-20-15/h9-10,13-14,16H,2-8,11-12H2,1H3/t14-,16+/m1/s1
InChIKeyZPFYUDBVYXPXLV-ZBFHGGJFSA-N
MW330.43 g/mol
LogP2.12
Rot. Bonds1

About (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199367) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199367
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)c2cnccn2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C18H26N4O2/c1-21-11-4-2-3-5-12-22(16-8-6-7-14(16)17(21)23)18(24)15-13-19-9-10-20-15/h9-10,13-14,16H,2-8,11-12H2,1H3/t14-,16+/m1/s1
InChIKeyZPFYUDBVYXPXLV-ZBFHGGJFSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199367) is (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CN1CCCCCCN(C(=O)c2cnccn2)[C@H]2CCC[C@H]2C1=O.
What is the InChIKey of (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ZPFYUDBVYXPXLV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-21-11-4-2-3-5-12-22(16-8-6-7-14(16)17(21)23)18(24)15-13-19-9-10-20-15/h9-10,13-14,16H,2-8,11-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 330.43 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-(pyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).