formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone

C22H29N3O4 — CID 154918110

IUPACformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c2ccc(C)c(C)c2n1.O=CO
InChIInChI=1S/C21H27N3O2.CH2O2/c1-13-5-6-18-19(7-14(2)22-20(18)15(13)3)21(25)24-9-16-8-23(4)17(10-24)12-26-11-16;2-1-3/h5-7,16-17H,8-12H2,1-4H3;1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeyCXCXZIGCTRJBDY-PPPUBMIESA-N
MW399.49 g/mol
LogP2.26
Rot. Bonds1

About formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone

formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone (PubChem CID 154918110) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone.

Molecular Properties

Compound Nameformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone
PubChem CID154918110
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c2ccc(C)c(C)c2n1.O=CO
InChIInChI=1S/C21H27N3O2.CH2O2/c1-13-5-6-18-19(7-14(2)22-20(18)15(13)3)21(25)24-9-16-8-23(4)17(10-24)12-26-11-16;2-1-3/h5-7,16-17H,8-12H2,1-4H3;1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeyCXCXZIGCTRJBDY-PPPUBMIESA-N
XLogP2.26
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone?
The IUPAC name of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone (CID 154918110) is formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone.
What is the SMILES notation for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone?
The canonical SMILES for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c2ccc(C)c(C)c2n1.O=CO.
What is the InChIKey of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone?
The InChIKey is CXCXZIGCTRJBDY-PPPUBMIESA-N. The full InChI is InChI=1S/C21H27N3O2.CH2O2/c1-13-5-6-18-19(7-14(2)22-20(18)15(13)3)21(25)24-9-16-8-23(4)17(10-24)12-26-11-16;2-1-3/h5-7,16-17H,8-12H2,1-4H3;1H,(H,2,3)/t16-,17+;/m1./s1.
What are the key properties of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone?
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone has a molecular weight of 399.49 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(2,7,8-trimethylquinolin-4-yl)methanone is sourced from PubChem (CID 154918110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).