4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine

C40H58N4O4 — CID 76514062

IUPAC4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
SMILESCOc1ccc(CN2C3CC4N(Cc5ccc(OC)cc5)C5CC2C(CN2CCOCC2)(C3(C)C)C4(CN2CCOCC2)C5(C)C)cc1
InChIInChI=1S/C40H58N4O4/c1-37(2)33-23-36-40(28-42-17-21-48-22-18-42)38(3,4)34(44(36)26-30-9-13-32(46-6)14-10-30)24-35(39(37,40)27-41-15-19-47-20-16-41)43(33)25-29-7-11-31(45-5)12-8-29/h7-14,33-36H,15-28H2,1-6H3
InChIKeyPAVRXLWQRIVFGW-UHFFFAOYSA-N
MW658.93 g/mol
LogP5.01
Rot. Bonds10

About 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine

4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine (PubChem CID 76514062) has the molecular formula C40H58N4O4 and a molecular weight of 658.93 g/mol. Its IUPAC name is 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
PubChem CID76514062
Molecular FormulaC40H58N4O4
Molecular Weight658.93 g/mol
Exact Mass658.45
IUPAC Name4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
SMILESCOc1ccc(CN2C3CC4N(Cc5ccc(OC)cc5)C5CC2C(CN2CCOCC2)(C3(C)C)C4(CN2CCOCC2)C5(C)C)cc1
InChIInChI=1S/C40H58N4O4/c1-37(2)33-23-36-40(28-42-17-21-48-22-18-42)38(3,4)34(44(36)26-30-9-13-32(46-6)14-10-30)24-35(39(37,40)27-41-15-19-47-20-16-41)43(33)25-29-7-11-31(45-5)12-8-29/h7-14,33-36H,15-28H2,1-6H3
InChIKeyPAVRXLWQRIVFGW-UHFFFAOYSA-N
XLogP5.01
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine with MolForge

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Related Compounds

4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
CID 57333308
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6460386
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
N-[(4-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 8991176
1-[(4-methoxyphenyl)methyl]-2,6-dimethylpiperidin-4-one
CID 134307745
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-(4-methoxyphenyl)-N-(1-morpholin-4-ylpropan-2-yl)propan-2-amine
CID 43675935
[(3R)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 163376784
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
(8aR)-7-[(4-methoxyphenyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368656

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The IUPAC name of 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine (CID 76514062) is 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The canonical SMILES for 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine is COc1ccc(CN2C3CC4N(Cc5ccc(OC)cc5)C5CC2C(CN2CCOCC2)(C3(C)C)C4(CN2CCOCC2)C5(C)C)cc1.
What is the InChIKey of 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The InChIKey is PAVRXLWQRIVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O4/c1-37(2)33-23-36-40(28-42-17-21-48-22-18-42)38(3,4)34(44(36)26-30-9-13-32(46-6)14-10-30)24-35(39(37,40)27-41-15-19-47-20-16-41)43(33)25-29-7-11-31(45-5)12-8-29/h7-14,33-36H,15-28H2,1-6H3.
What are the key properties of 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine has a molecular weight of 658.93 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine is sourced from PubChem (CID 76514062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).