(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

C18H25N5O2 — CID 131925601

IUPAC(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C18H25N5O2/c1-21(2)18-19-9-13(10-20-18)7-8-16(24)23-11-14-5-4-6-15(12-23)22(3)17(14)25/h7-10,14-15H,4-6,11-12H2,1-3H3/b8-7+/t14-,15+/m1/s1
InChIKeyUEBLKEBNAHXGPX-PEGRTIRESA-N
MW343.43 g/mol
LogP1.03
Rot. Bonds3

About (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 131925601) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID131925601
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C18H25N5O2/c1-21(2)18-19-9-13(10-20-18)7-8-16(24)23-11-14-5-4-6-15(12-23)22(3)17(14)25/h7-10,14-15H,4-6,11-12H2,1-3H3/b8-7+/t14-,15+/m1/s1
InChIKeyUEBLKEBNAHXGPX-PEGRTIRESA-N
XLogP1.03
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one (CID 131925601) is (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one is CN(C)c1ncc(/C=C/C(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cn1.
What is the InChIKey of (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is UEBLKEBNAHXGPX-PEGRTIRESA-N. The full InChI is InChI=1S/C18H25N5O2/c1-21(2)18-19-9-13(10-20-18)7-8-16(24)23-11-14-5-4-6-15(12-23)22(3)17(14)25/h7-10,14-15H,4-6,11-12H2,1-3H3/b8-7+/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 343.43 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 131925601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).