prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate

C42H48N4O10 — CID 129195828

IUPACprop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)NCc3ccccc3CCO)cc2OC)c(OC)cc1C(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C42H48N4O10/c1-4-16-56-42(51)45-35-23-39(37(53-3)21-33(35)41(50)46-25-30-13-8-6-11-28(30)19-31(46)26-48)55-18-9-17-54-38-22-34(43)32(20-36(38)52-2)40(49)44-24-29-12-7-5-10-27(29)14-15-47/h4-8,10-13,20-23,31,47-48H,1,9,14-19,24-26,43H2,2-3H3,(H,44,49)(H,45,51)
InChIKeyDUQPZSIKJNQPCB-UHFFFAOYSA-N
MW768.86 g/mol
LogP4.89
Rot. Bonds18

About prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate

prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 129195828) has the molecular formula C42H48N4O10 and a molecular weight of 768.86 g/mol. Its IUPAC name is prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
PubChem CID129195828
Molecular FormulaC42H48N4O10
Molecular Weight768.86 g/mol
Exact Mass768.34
IUPAC Nameprop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)NCc3ccccc3CCO)cc2OC)c(OC)cc1C(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C42H48N4O10/c1-4-16-56-42(51)45-35-23-39(37(53-3)21-33(35)41(50)46-25-30-13-8-6-11-28(30)19-31(46)26-48)55-18-9-17-54-38-22-34(43)32(20-36(38)52-2)40(49)44-24-29-12-7-5-10-27(29)14-15-47/h4-8,10-13,20-23,31,47-48H,1,9,14-19,24-26,43H2,2-3H3,(H,44,49)(H,45,51)
InChIKeyDUQPZSIKJNQPCB-UHFFFAOYSA-N
XLogP4.89
TPSA191.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate (CID 129195828) is prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate is C=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)NCc3ccccc3CCO)cc2OC)c(OC)cc1C(=O)N1Cc2ccccc2CC1CO.
What is the InChIKey of prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate?
The InChIKey is DUQPZSIKJNQPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O10/c1-4-16-56-42(51)45-35-23-39(37(53-3)21-33(35)41(50)46-25-30-13-8-6-11-28(30)19-31(46)26-48)55-18-9-17-54-38-22-34(43)32(20-36(38)52-2)40(49)44-24-29-12-7-5-10-27(29)14-15-47/h4-8,10-13,20-23,31,47-48H,1,9,14-19,24-26,43H2,2-3H3,(H,44,49)(H,45,51).
What are the key properties of prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate?
prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 768.86 g/mol, XLogP of 4.89, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 129195828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).