3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide

C45H62Cl2N4O13S — CID 90327564

IUPAC3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
SMILESCN(CCOCCOCCOCCOCCOCCOCCC(=O)NC(CO)(CO)CO)C(=O)CCc1cc(Cl)c(Oc2sccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C45H62Cl2N4O13S/c1-49(14-16-59-18-20-61-22-24-63-26-25-62-23-21-60-19-17-58-15-10-41(55)48-45(30-52,31-53)32-54)42(56)9-6-33-28-37(47)40(29-36(33)46)64-44-35(11-27-65-44)43(57)51-13-12-50(34-7-8-34)38-4-2-3-5-39(38)51/h2-5,11,27-29,34,52-54H,6-10,12-26,30-32H2,1H3,(H,48,55)
InChIKeyMALIVIRWIUGZAT-UHFFFAOYSA-N
MW969.98 g/mol
LogP4.19
Rot. Bonds32

About 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide

3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide (PubChem CID 90327564) has the molecular formula C45H62Cl2N4O13S and a molecular weight of 969.98 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
PubChem CID90327564
Molecular FormulaC45H62Cl2N4O13S
Molecular Weight969.98 g/mol
Exact Mass968.34
IUPAC Name3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
SMILESCN(CCOCCOCCOCCOCCOCCOCCC(=O)NC(CO)(CO)CO)C(=O)CCc1cc(Cl)c(Oc2sccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C45H62Cl2N4O13S/c1-49(14-16-59-18-20-61-22-24-63-26-25-62-23-21-60-19-17-58-15-10-41(55)48-45(30-52,31-53)32-54)42(56)9-6-33-28-37(47)40(29-36(33)46)64-44-35(11-27-65-44)43(57)51-13-12-50(34-7-8-34)38-4-2-3-5-39(38)51/h2-5,11,27-29,34,52-54H,6-10,12-26,30-32H2,1H3,(H,48,55)
InChIKeyMALIVIRWIUGZAT-UHFFFAOYSA-N
XLogP4.19
TPSA198.26 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.98
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The IUPAC name of 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide (CID 90327564) is 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The canonical SMILES for 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide is CN(CCOCCOCCOCCOCCOCCOCCC(=O)NC(CO)(CO)CO)C(=O)CCc1cc(Cl)c(Oc2sccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The InChIKey is MALIVIRWIUGZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62Cl2N4O13S/c1-49(14-16-59-18-20-61-22-24-63-26-25-62-23-21-60-19-17-58-15-10-41(55)48-45(30-52,31-53)32-54)42(56)9-6-33-28-37(47)40(29-36(33)46)64-44-35(11-27-65-44)43(57)51-13-12-50(34-7-8-34)38-4-2-3-5-39(38)51/h2-5,11,27-29,34,52-54H,6-10,12-26,30-32H2,1H3,(H,48,55).
What are the key properties of 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide has a molecular weight of 969.98 g/mol, XLogP of 4.19, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)thiophen-2-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 90327564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).