ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate

C27H35N3O3 — CID 59713514

IUPACethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(-n3c(C)ccc3C)nc2)c1
InChIInChI=1S/C27H35N3O3/c1-6-33-26(32)15-21-8-7-9-22(14-21)16-27(4,5)29-18-24(31)23-12-13-25(28-17-23)30-19(2)10-11-20(30)3/h7-14,17,24,29,31H,6,15-16,18H2,1-5H3/t24-/m0/s1
InChIKeyKYMQZZUIUHRDHM-DEOSSOPVSA-N
MW449.60 g/mol
LogP4.24
Rot. Bonds10

About ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate

ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate (PubChem CID 59713514) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
PubChem CID59713514
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nameethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(-n3c(C)ccc3C)nc2)c1
InChIInChI=1S/C27H35N3O3/c1-6-33-26(32)15-21-8-7-9-22(14-21)16-27(4,5)29-18-24(31)23-12-13-25(28-17-23)30-19(2)10-11-20(30)3/h7-14,17,24,29,31H,6,15-16,18H2,1-5H3/t24-/m0/s1
InChIKeyKYMQZZUIUHRDHM-DEOSSOPVSA-N
XLogP4.24
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate (CID 59713514) is ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate is CCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(-n3c(C)ccc3C)nc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?
The InChIKey is KYMQZZUIUHRDHM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-6-33-26(32)15-21-8-7-9-22(14-21)16-27(4,5)29-18-24(31)23-12-13-25(28-17-23)30-19(2)10-11-20(30)3/h7-14,17,24,29,31H,6,15-16,18H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate has a molecular weight of 449.60 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate is sourced from PubChem (CID 59713514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).