(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N4O3 — CID 70713170

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(C)n(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)n1
InChIInChI=1S/C19H26N4O3/c1-12-7-13(2)22(19(26)20-12)11-17(24)21-9-15-5-6-16(10-21)23(18(15)25)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyHYGIBYFJRQWBIN-JKSUJKDBSA-N
MW358.44 g/mol
LogP0.72
Rot. Bonds4

About (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70713170) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70713170
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(C)n(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)n1
InChIInChI=1S/C19H26N4O3/c1-12-7-13(2)22(19(26)20-12)11-17(24)21-9-15-5-6-16(10-21)23(18(15)25)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyHYGIBYFJRQWBIN-JKSUJKDBSA-N
XLogP0.72
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70713170) is (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cc(C)n(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)n1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is HYGIBYFJRQWBIN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12-7-13(2)22(19(26)20-12)11-17(24)21-9-15-5-6-16(10-21)23(18(15)25)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.44 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).