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

C21H33Cl2N3O3 — CID 154894199

IUPAC(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride
SMILESCOc1cccc2c1OCCCN(C(=O)C1CC3(CCNCC3)CN1C)C2.Cl.Cl
InChIInChI=1S/C21H31N3O3.2ClH/c1-23-15-21(7-9-22-10-8-21)13-17(23)20(25)24-11-4-12-27-19-16(14-24)5-3-6-18(19)26-2;;/h3,5-6,17,22H,4,7-15H2,1-2H3;2*1H
InChIKeyINUYMALYQRWMMW-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.72
Rot. Bonds2

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

(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride (PubChem CID 154894199) has the molecular formula C21H33Cl2N3O3 and a molecular weight of 446.42 g/mol. Its IUPAC name is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride
PubChem CID154894199
Molecular FormulaC21H33Cl2N3O3
Molecular Weight446.42 g/mol
Exact Mass445.19
IUPAC Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride
SMILESCOc1cccc2c1OCCCN(C(=O)C1CC3(CCNCC3)CN1C)C2.Cl.Cl
InChIInChI=1S/C21H31N3O3.2ClH/c1-23-15-21(7-9-22-10-8-21)13-17(23)20(25)24-11-4-12-27-19-16(14-24)5-3-6-18(19)26-2;;/h3,5-6,17,22H,4,7-15H2,1-2H3;2*1H
InChIKeyINUYMALYQRWMMW-UHFFFAOYSA-N
XLogP2.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 70751373
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
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
CID 97198645
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520
3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(2-pyridin-2-ylethyl)piperidin-2-one
CID 45190375
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]methanone
CID 95863111

Frequently Asked Questions

What is the IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride?
The IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride (CID 154894199) is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride.
What is the SMILES notation for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride?
The canonical SMILES for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride is COc1cccc2c1OCCCN(C(=O)C1CC3(CCNCC3)CN1C)C2.Cl.Cl.
What is the InChIKey of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride?
The InChIKey is INUYMALYQRWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.2ClH/c1-23-15-21(7-9-22-10-8-21)13-17(23)20(25)24-11-4-12-27-19-16(14-24)5-3-6-18(19)26-2;;/h3,5-6,17,22H,4,7-15H2,1-2H3;2*1H.
What are the key properties of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride?
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-(2-methyl-2,8-diazaspiro[4.5]decan-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 154894199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).