(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H29N3O3 — CID 154819987

IUPAC(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN(C)CCCOc1ccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C20H29N3O3/c1-21(2)9-3-12-25-17-6-4-16(5-7-17)15-22-10-8-20-18(22)14-19(24)23(20)11-13-26-20/h4-7,18H,3,8-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyLLVSCPHFXPTVAL-QUCCMNQESA-N
MW359.47 g/mol
LogP1.55
Rot. Bonds7

About (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154819987) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154819987
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN(C)CCCOc1ccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C20H29N3O3/c1-21(2)9-3-12-25-17-6-4-16(5-7-17)15-22-10-8-20-18(22)14-19(24)23(20)11-13-26-20/h4-7,18H,3,8-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyLLVSCPHFXPTVAL-QUCCMNQESA-N
XLogP1.55
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154819987) is (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CN(C)CCCOc1ccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1.
What is the InChIKey of (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is LLVSCPHFXPTVAL-QUCCMNQESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-21(2)9-3-12-25-17-6-4-16(5-7-17)15-22-10-8-20-18(22)14-19(24)23(20)11-13-26-20/h4-7,18H,3,8-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 359.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154819987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).