(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H25N5O2 — CID 135088028

IUPAC(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc(N2CCCC2)n1
InChIInChI=1S/C17H25N5O2/c1-12-7-15(19-17(18-12)21-5-3-4-6-21)22-8-13-10-24-11-14(9-22)20(2)16(13)23/h7,13-14H,3-6,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyVQHKNYHDBSBUDO-KGLIPLIRSA-N
MW331.42 g/mol
LogP0.68
Rot. Bonds2

About (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135088028) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 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]decan-10-one.

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]decan-10-one
PubChem CID135088028
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc(N2CCCC2)n1
InChIInChI=1S/C17H25N5O2/c1-12-7-15(19-17(18-12)21-5-3-4-6-21)22-8-13-10-24-11-14(9-22)20(2)16(13)23/h7,13-14H,3-6,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyVQHKNYHDBSBUDO-KGLIPLIRSA-N
XLogP0.68
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.68
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]decan-10-one with MolForge

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Related Compounds

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-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135112460
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
(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163312135
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(3R,4S)-4-cyclopropyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 72865929
(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135112256
(1S,5R)-7-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135088801
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 121031849

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]decan-10-one?
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]decan-10-one (CID 135088028) is (1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
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]decan-10-one?
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]decan-10-one is Cc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)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]decan-10-one?
The InChIKey is VQHKNYHDBSBUDO-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12-7-15(19-17(18-12)21-5-3-4-6-21)22-8-13-10-24-11-14(9-22)20(2)16(13)23/h7,13-14H,3-6,8-11H2,1-2H3/t13-,14+/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]decan-10-one?
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 331.42 g/mol, XLogP of 0.68, 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]decan-10-one is sourced from PubChem (CID 135088028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).