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

C18H27N5O4 — CID 154916287

IUPACformic 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
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc(N2CCCC2)n1.O=CO
InChIInChI=1S/C17H25N5O2.CH2O2/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;2-1-3/h7,13-14H,3-6,8-11H2,1-2H3;1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeyHZOUWYSSDNFMBG-DFQHDRSWSA-N
MW377.45 g/mol
LogP0.38
Rot. Bonds2

About 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

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 (PubChem CID 154916287) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID154916287
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nameformic 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
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc(N2CCCC2)n1.O=CO
InChIInChI=1S/C17H25N5O2.CH2O2/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;2-1-3/h7,13-14H,3-6,8-11H2,1-2H3;1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeyHZOUWYSSDNFMBG-DFQHDRSWSA-N
XLogP0.38
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135112460
formic acid;(4R,5R)-7-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
CID 154918505
4-methyl-6-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112909491
formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916899
(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
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 154916671
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc(N2CCCC2)n1.O=CO.
What is the InChIKey of 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?
The InChIKey is HZOUWYSSDNFMBG-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H25N5O2.CH2O2/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;2-1-3/h7,13-14H,3-6,8-11H2,1-2H3;1H,(H,2,3)/t13-,14+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 377.45 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154916287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).