2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane

C47H68Cl2N4O5 — CID 158327411

IUPAC2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane
SMILESCC(Cl)OC(=O)Cl.COc1ccc(CN2CC3(CCNCC3)CC2(C)C)cc1.COc1ccc(CN2CCC3(CC2)CN(Cc2ccc(OC)cc2)C(C)(C)C3)cc1
InChIInChI=1S/C26H36N2O2.C18H28N2O.C3H4Cl2O2/c1-25(2)19-26(20-28(25)18-22-7-11-24(30-4)12-8-22)13-15-27(16-14-26)17-21-5-9-23(29-3)10-6-21;1-17(2)13-18(8-10-19-11-9-18)14-20(17)12-15-4-6-16(21-3)7-5-15;1-2(4)7-3(5)6/h5-12H,13-20H2,1-4H3;4-7,19H,8-14H2,1-3H3;2H,1H3
InChIKeyGPOSEYMZVRVXNF-UHFFFAOYSA-N
MW839.99 g/mol
LogP9.97
Rot. Bonds10

About 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane

2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane (PubChem CID 158327411) has the molecular formula C47H68Cl2N4O5 and a molecular weight of 839.99 g/mol. Its IUPAC name is 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane
PubChem CID158327411
Molecular FormulaC47H68Cl2N4O5
Molecular Weight839.99 g/mol
Exact Mass838.46
IUPAC Name2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane
SMILESCC(Cl)OC(=O)Cl.COc1ccc(CN2CC3(CCNCC3)CC2(C)C)cc1.COc1ccc(CN2CCC3(CC2)CN(Cc2ccc(OC)cc2)C(C)(C)C3)cc1
InChIInChI=1S/C26H36N2O2.C18H28N2O.C3H4Cl2O2/c1-25(2)19-26(20-28(25)18-22-7-11-24(30-4)12-8-22)13-15-27(16-14-26)17-21-5-9-23(29-3)10-6-21;1-17(2)13-18(8-10-19-11-9-18)14-20(17)12-15-4-6-16(21-3)7-5-15;1-2(4)7-3(5)6/h5-12H,13-20H2,1-4H3;4-7,19H,8-14H2,1-3H3;2H,1H3
InChIKeyGPOSEYMZVRVXNF-UHFFFAOYSA-N
XLogP9.97
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.99
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;4-[3-(4-chlorophenyl)propyl]-1-[(4-methoxyphenyl)methyl]-4-(2-methylprop-2-enyl)piperidine;2,2-dimethylpropane;methane
CID 158302295
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800105
4-(methoxymethyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 120645450
2-[(4-propan-2-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154891864
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1,8-diazaspiro[4.5]decane-1-carboxamide
CID 97451347
methyl 5-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 120907305
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
1-[9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-pyridin-3-ylethanone
CID 97370728
(3R)-3-(methoxymethyl)-8-[(4-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
CID 97476268
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640711

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane (CID 158327411) is 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane is CC(Cl)OC(=O)Cl.COc1ccc(CN2CC3(CCNCC3)CC2(C)C)cc1.COc1ccc(CN2CCC3(CC2)CN(Cc2ccc(OC)cc2)C(C)(C)C3)cc1.
What is the InChIKey of 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane?
The InChIKey is GPOSEYMZVRVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.C18H28N2O.C3H4Cl2O2/c1-25(2)19-26(20-28(25)18-22-7-11-24(30-4)12-8-22)13-15-27(16-14-26)17-21-5-9-23(29-3)10-6-21;1-17(2)13-18(8-10-19-11-9-18)14-20(17)12-15-4-6-16(21-3)7-5-15;1-2(4)7-3(5)6/h5-12H,13-20H2,1-4H3;4-7,19H,8-14H2,1-3H3;2H,1H3.
What are the key properties of 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane?
2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane has a molecular weight of 839.99 g/mol, XLogP of 9.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane;1-chloroethyl carbonochloridate;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 158327411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).