formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

C20H30N2O5 — CID 154913924

IUPACformic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1ccc(OCCCN2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cc1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-20-16-6-3-5-15(19(20)22)13-21(14-16)11-4-12-24-18-9-7-17(23-2)8-10-18;2-1-3/h7-10,15-16H,3-6,11-14H2,1-2H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyPUBDYPDQCOIHKI-RCPFAERMSA-N
MW378.47 g/mol
LogP2.11
Rot. Bonds6

About formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 154913924) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID154913924
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameformic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1ccc(OCCCN2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cc1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-20-16-6-3-5-15(19(20)22)13-21(14-16)11-4-12-24-18-9-7-17(23-2)8-10-18;2-1-3/h7-10,15-16H,3-6,11-14H2,1-2H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyPUBDYPDQCOIHKI-RCPFAERMSA-N
XLogP2.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one (CID 154913924) is formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one is COc1ccc(OCCCN2C[C@H]3CCC[C@@H](C2)N(C)C3=O)cc1.O=CO.
What is the InChIKey of formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PUBDYPDQCOIHKI-RCPFAERMSA-N. The full InChI is InChI=1S/C19H28N2O3.CH2O2/c1-20-16-6-3-5-15(19(20)22)13-21(14-16)11-4-12-24-18-9-7-17(23-2)8-10-18;2-1-3/h7-10,15-16H,3-6,11-14H2,1-2H3;1H,(H,2,3)/t15-,16+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 378.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 154913924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).