[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol

C54H54N2O6 — CID 25108415

IUPAC[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
SMILESOCC12C(c3cccc(OCc4ccccc4)c3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5cccc(OCc6ccccc6)c5)C4(CO)C3N(Cc3ccccc3)C21
InChIInChI=1S/C54H54N2O6/c57-33-51-45(41-23-13-25-43(27-41)61-31-39-19-9-3-10-20-39)52(34-58)48-54(36-60)46(42-24-14-26-44(28-42)62-32-40-21-11-4-12-22-40)53(35-59,47(51)55(48)29-37-15-5-1-6-16-37)49(51)56(50(52)54)30-38-17-7-2-8-18-38/h1-28,45-50,57-60H,29-36H2
InChIKeyPQLSPHGAUADNMW-UHFFFAOYSA-N
MW827.03 g/mol
LogP7.17
Rot. Bonds16

About [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol

[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol (PubChem CID 25108415) has the molecular formula C54H54N2O6 and a molecular weight of 827.03 g/mol. Its IUPAC name is [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol.

Molecular Properties

Compound Name[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
PubChem CID25108415
Molecular FormulaC54H54N2O6
Molecular Weight827.03 g/mol
Exact Mass826.40
IUPAC Name[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
SMILESOCC12C(c3cccc(OCc4ccccc4)c3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5cccc(OCc6ccccc6)c5)C4(CO)C3N(Cc3ccccc3)C21
InChIInChI=1S/C54H54N2O6/c57-33-51-45(41-23-13-25-43(27-41)61-31-39-19-9-3-10-20-39)52(34-58)48-54(36-60)46(42-24-14-26-44(28-42)62-32-40-21-11-4-12-22-40)53(35-59,47(51)55(48)29-37-15-5-1-6-16-37)49(51)56(50(52)54)30-38-17-7-2-8-18-38/h1-28,45-50,57-60H,29-36H2
InChIKeyPQLSPHGAUADNMW-UHFFFAOYSA-N
XLogP7.17
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol with MolForge

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Related Compounds

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CID 155535418
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Frequently Asked Questions

What is the IUPAC name of [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol?
The IUPAC name of [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol (CID 25108415) is [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol.
What is the SMILES notation for [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol?
The canonical SMILES for [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol is OCC12C(c3cccc(OCc4ccccc4)c3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5cccc(OCc6ccccc6)c5)C4(CO)C3N(Cc3ccccc3)C21.
What is the InChIKey of [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol?
The InChIKey is PQLSPHGAUADNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N2O6/c57-33-51-45(41-23-13-25-43(27-41)61-31-39-19-9-3-10-20-39)52(34-58)48-54(36-60)46(42-24-14-26-44(28-42)62-32-40-21-11-4-12-22-40)53(35-59,47(51)55(48)29-37-15-5-1-6-16-37)49(51)56(50(52)54)30-38-17-7-2-8-18-38/h1-28,45-50,57-60H,29-36H2.
What are the key properties of [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol?
[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol has a molecular weight of 827.03 g/mol, XLogP of 7.17, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol is sourced from PubChem (CID 25108415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).