[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate

C29H31Cl2N3O6 — CID 88630943

IUPAC[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@@H](C)N(CC(OC(C)=O)c2cccc(Cl)n2)CC(OC(C)=O)c2cccc(Cl)n2)cc1
InChIInChI=1S/C29H31Cl2N3O6/c1-18(15-22-11-13-23(14-12-22)38-19(2)35)34(16-26(39-20(3)36)24-7-5-9-28(30)32-24)17-27(40-21(4)37)25-8-6-10-29(31)33-25/h5-14,18,26-27H,15-17H2,1-4H3/t18-,26?,27?/m1/s1
InChIKeyNTTQTRUAWKTRRR-KDHHWIPNSA-N
MW588.49 g/mol
LogP5.55
Rot. Bonds12

About [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate

[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate (PubChem CID 88630943) has the molecular formula C29H31Cl2N3O6 and a molecular weight of 588.49 g/mol. Its IUPAC name is [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate
PubChem CID88630943
Molecular FormulaC29H31Cl2N3O6
Molecular Weight588.49 g/mol
Exact Mass587.16
IUPAC Name[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@@H](C)N(CC(OC(C)=O)c2cccc(Cl)n2)CC(OC(C)=O)c2cccc(Cl)n2)cc1
InChIInChI=1S/C29H31Cl2N3O6/c1-18(15-22-11-13-23(14-12-22)38-19(2)35)34(16-26(39-20(3)36)24-7-5-9-28(30)32-24)17-27(40-21(4)37)25-8-6-10-29(31)33-25/h5-14,18,26-27H,15-17H2,1-4H3/t18-,26?,27?/m1/s1
InChIKeyNTTQTRUAWKTRRR-KDHHWIPNSA-N
XLogP5.55
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate?
The IUPAC name of [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate (CID 88630943) is [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate.
What is the SMILES notation for [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate?
The canonical SMILES for [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate is CC(=O)Oc1ccc(C[C@@H](C)N(CC(OC(C)=O)c2cccc(Cl)n2)CC(OC(C)=O)c2cccc(Cl)n2)cc1.
What is the InChIKey of [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate?
The InChIKey is NTTQTRUAWKTRRR-KDHHWIPNSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6/c1-18(15-22-11-13-23(14-12-22)38-19(2)35)34(16-26(39-20(3)36)24-7-5-9-28(30)32-24)17-27(40-21(4)37)25-8-6-10-29(31)33-25/h5-14,18,26-27H,15-17H2,1-4H3/t18-,26?,27?/m1/s1.
What are the key properties of [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate?
[4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate has a molecular weight of 588.49 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[bis[2-acetyloxy-2-(6-chloro-2-pyridinyl)ethyl]amino]propyl]phenyl] acetate is sourced from PubChem (CID 88630943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).