2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

C30H48N2O4 — CID 72954666

IUPAC2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESCOc1ccc(COC(CO)C23NCC4CC5(CO)CCCCCCCCCCN(CCC42)C53)cc1
InChIInChI=1S/C30H48N2O4/c1-35-25-12-10-23(11-13-25)21-36-27(20-33)30-26-14-17-32-16-9-7-5-3-2-4-6-8-15-29(22-34,28(30)32)18-24(26)19-31-30/h10-13,24,26-28,31,33-34H,2-9,14-22H2,1H3
InChIKeyBRPJSDKSVXRROB-UHFFFAOYSA-N
MW500.72 g/mol
LogP4.13
Rot. Bonds7

About 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (PubChem CID 72954666) has the molecular formula C30H48N2O4 and a molecular weight of 500.72 g/mol. Its IUPAC name is 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.

Molecular Properties

Compound Name2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
PubChem CID72954666
Molecular FormulaC30H48N2O4
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC Name2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESCOc1ccc(COC(CO)C23NCC4CC5(CO)CCCCCCCCCCN(CCC42)C53)cc1
InChIInChI=1S/C30H48N2O4/c1-35-25-12-10-23(11-13-25)21-36-27(20-33)30-26-14-17-32-16-9-7-5-3-2-4-6-8-15-29(22-34,28(30)32)18-24(26)19-31-30/h10-13,24,26-28,31,33-34H,2-9,14-22H2,1H3
InChIKeyBRPJSDKSVXRROB-UHFFFAOYSA-N
XLogP4.13
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol
CID 177408174
ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate
CID 85347714
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 110223932
1-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]imidazolidin-2-one
CID 141306848
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(1R,2S,4S)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentan-1-ol
CID 88689363
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
9-[2-(4-methoxyphenyl)ethyl]bicyclo[6.1.0]nonan-1-ol
CID 78144176
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508

Frequently Asked Questions

What is the IUPAC name of 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The IUPAC name of 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (CID 72954666) is 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.
What is the SMILES notation for 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The canonical SMILES for 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is COc1ccc(COC(CO)C23NCC4CC5(CO)CCCCCCCCCCN(CCC42)C53)cc1.
What is the InChIKey of 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The InChIKey is BRPJSDKSVXRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O4/c1-35-25-12-10-23(11-13-25)21-36-27(20-33)30-26-14-17-32-16-9-7-5-3-2-4-6-8-15-29(22-34,28(30)32)18-24(26)19-31-30/h10-13,24,26-28,31,33-34H,2-9,14-22H2,1H3.
What are the key properties of 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol has a molecular weight of 500.72 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is sourced from PubChem (CID 72954666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).