(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H34N4O — CID 110199417

IUPAC(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ncc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C20H34N4O/c1-4-24-16(2)17(14-21-24)15-23-13-8-6-5-7-12-22(3)20(25)18-10-9-11-19(18)23/h14,18-19H,4-13,15H2,1-3H3/t18-,19+/m1/s1
InChIKeyAOLDYOZMHUNXED-MOPGFXCFSA-N
MW346.52 g/mol
LogP3.21
Rot. Bonds3

About (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199417) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199417
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ncc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C20H34N4O/c1-4-24-16(2)17(14-21-24)15-23-13-8-6-5-7-12-22(3)20(25)18-10-9-11-19(18)23/h14,18-19H,4-13,15H2,1-3H3/t18-,19+/m1/s1
InChIKeyAOLDYOZMHUNXED-MOPGFXCFSA-N
XLogP3.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199417) is (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1ncc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c1C.
What is the InChIKey of (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is AOLDYOZMHUNXED-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-24-16(2)17(14-21-24)15-23-13-8-6-5-7-12-22(3)20(25)18-10-9-11-19(18)23/h14,18-19H,4-13,15H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 346.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).