3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

C20H30Cl2N2O4 — CID 172912720

IUPAC3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCOc1cccc2c1OCCCN(CC1CC3(CCNCC3)C(=O)O1)C2.Cl.Cl
InChIInChI=1S/C20H28N2O4.2ClH/c1-24-17-5-2-4-15-13-22(10-3-11-25-18(15)17)14-16-12-20(19(23)26-16)6-8-21-9-7-20;;/h2,4-5,16,21H,3,6-14H2,1H3;2*1H
InChIKeyBXIABQCNZHFIDW-UHFFFAOYSA-N
MW433.38 g/mol
LogP2.81
Rot. Bonds3

About 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (PubChem CID 172912720) has the molecular formula C20H30Cl2N2O4 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
PubChem CID172912720
Molecular FormulaC20H30Cl2N2O4
Molecular Weight433.38 g/mol
Exact Mass432.16
IUPAC Name3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCOc1cccc2c1OCCCN(CC1CC3(CCNCC3)C(=O)O1)C2.Cl.Cl
InChIInChI=1S/C20H28N2O4.2ClH/c1-24-17-5-2-4-15-13-22(10-3-11-25-18(15)17)14-16-12-20(19(23)26-16)6-8-21-9-7-20;;/h2,4-5,16,21H,3,6-14H2,1H3;2*1H
InChIKeyBXIABQCNZHFIDW-UHFFFAOYSA-N
XLogP2.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The IUPAC name of 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (CID 172912720) is 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.
What is the SMILES notation for 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The canonical SMILES for 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is COc1cccc2c1OCCCN(CC1CC3(CCNCC3)C(=O)O1)C2.Cl.Cl.
What is the InChIKey of 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The InChIKey is BXIABQCNZHFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.2ClH/c1-24-17-5-2-4-15-13-22(10-3-11-25-18(15)17)14-16-12-20(19(23)26-16)6-8-21-9-7-20;;/h2,4-5,16,21H,3,6-14H2,1H3;2*1H.
What are the key properties of 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride has a molecular weight of 433.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is sourced from PubChem (CID 172912720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).