(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

C17H27N5O — CID 135112460

IUPAC(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc(N2CCCC2)n1
InChIInChI=1S/C17H27N5O/c1-13-7-16(19-17(18-13)21-5-3-4-6-21)22-9-14-8-20(2)15(10-22)12-23-11-14/h7,14-15H,3-6,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyCBAXJQJFWCRBGV-CABCVRRESA-N
MW317.44 g/mol
LogP1.15
Rot. Bonds2

About (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135112460) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135112460
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc(N2CCCC2)n1
InChIInChI=1S/C17H27N5O/c1-13-7-16(19-17(18-13)21-5-3-4-6-21)22-9-14-8-20(2)15(10-22)12-23-11-14/h7,14-15H,3-6,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyCBAXJQJFWCRBGV-CABCVRRESA-N
XLogP1.15
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane with MolForge

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Related Compounds

(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135088028
formic acid;(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916287
(1S,5R)-9-methyl-7-(2-methylquinolin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155916368
4-methyl-6-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112909491
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135094804
(3R,4S)-4-cyclopropyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 72865929
(1S,5R)-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 165425162
[6-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 155919678
4-methyl-6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155980957
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135112460) is (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is Cc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc(N2CCCC2)n1.
What is the InChIKey of (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is CBAXJQJFWCRBGV-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N5O/c1-13-7-16(19-17(18-13)21-5-3-4-6-21)22-9-14-8-20(2)15(10-22)12-23-11-14/h7,14-15H,3-6,8-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 317.44 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135112460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).