[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate

C34H50N4O8 — CID 161342043

IUPAC[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCn1c2cc(CCCC(=O)NCCOCCCCO)ccc2c2ccc(CCCC(=O)NCCOCCCOC)cc21
InChIInChI=1S/C34H50N4O8/c1-43-18-6-20-45-22-16-37-33(41)10-5-8-27-12-14-29-28-13-11-26(23-30(28)38(31(29)24-27)25-46-34(35)42)7-4-9-32(40)36-15-21-44-19-3-2-17-39/h11-14,23-24,39H,2-10,15-22,25H2,1H3,(H2,35,42)(H,36,40)(H,37,41)/i/hD
InChIKeyVMUIYFAKHAXMEI-DYCDLGHISA-N
MW643.80 g/mol
LogP3.57
Rot. Bonds24

About [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate

[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate (PubChem CID 161342043) has the molecular formula C34H50N4O8 and a molecular weight of 643.80 g/mol. Its IUPAC name is [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate.

Molecular Properties

Compound Name[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate
PubChem CID161342043
Molecular FormulaC34H50N4O8
Molecular Weight643.80 g/mol
Exact Mass643.37
IUPAC Name[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCn1c2cc(CCCC(=O)NCCOCCCCO)ccc2c2ccc(CCCC(=O)NCCOCCCOC)cc21
InChIInChI=1S/C34H50N4O8/c1-43-18-6-20-45-22-16-37-33(41)10-5-8-27-12-14-29-28-13-11-26(23-30(28)38(31(29)24-27)25-46-34(35)42)7-4-9-32(40)36-15-21-44-19-3-2-17-39/h11-14,23-24,39H,2-10,15-22,25H2,1H3,(H2,35,42)(H,36,40)(H,37,41)/i/hD
InChIKeyVMUIYFAKHAXMEI-DYCDLGHISA-N
XLogP3.57
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.80
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [5-[2-(4-hydroxybutoxy)ethylcarbamoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 58856633
N,N'-bis(3-dodecoxypropyl)decanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]dodecanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]tridecanediamide;N,N'-bis(3-methoxypropyl)decanediamide;N,N'-bis(3-methoxypropyl)dodecanediamide;N,N'-bis(3-methoxypropyl)icosanediamide
CID 161275900
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 122675799
[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 165040419
3-(3-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 115341362
5-hydroxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]pentanamide
CID 112549769
3-(4-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 62499083
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158611481
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 58776041

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate?
The IUPAC name of [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate (CID 161342043) is [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate.
What is the SMILES notation for [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate?
The canonical SMILES for [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate is [2H]NC(=O)OCn1c2cc(CCCC(=O)NCCOCCCCO)ccc2c2ccc(CCCC(=O)NCCOCCCOC)cc21.
What is the InChIKey of [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate?
The InChIKey is VMUIYFAKHAXMEI-DYCDLGHISA-N. The full InChI is InChI=1S/C34H50N4O8/c1-43-18-6-20-45-22-16-37-33(41)10-5-8-27-12-14-29-28-13-11-26(23-30(28)38(31(29)24-27)25-46-34(35)42)7-4-9-32(40)36-15-21-44-19-3-2-17-39/h11-14,23-24,39H,2-10,15-22,25H2,1H3,(H2,35,42)(H,36,40)(H,37,41)/i/hD.
What are the key properties of [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate?
[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate has a molecular weight of 643.80 g/mol, XLogP of 3.57, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate is sourced from PubChem (CID 161342043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).