(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H28N4O2 — CID 133115533

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCc1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)cn1
InChIInChI=1S/C19H28N4O2/c1-25-13-18-20-7-15(8-21-18)9-22-11-16-5-6-17(12-22)23(19(16)24)10-14-3-2-4-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m1/s1
InChIKeyDHBPGEDAQATVNA-SJORKVTESA-N
MW344.46 g/mol
LogP1.85
Rot. Bonds6

About (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133115533) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133115533
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCc1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)cn1
InChIInChI=1S/C19H28N4O2/c1-25-13-18-20-7-15(8-21-18)9-22-11-16-5-6-17(12-22)23(19(16)24)10-14-3-2-4-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m1/s1
InChIKeyDHBPGEDAQATVNA-SJORKVTESA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133115533) is (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COCc1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)cn1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DHBPGEDAQATVNA-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-25-13-18-20-7-15(8-21-18)9-22-11-16-5-6-17(12-22)23(19(16)24)10-14-3-2-4-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 344.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133115533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).