sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate

C29H31N2NaO5 — CID 87216020

IUPACsodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate
SMILESCCOc1ccc(-c2cc(OC)c(-c3ccccc3)c(CNCCC(=O)C3CC3)c2CC(=O)[O-])cn1.[Na+]
InChIInChI=1S/C29H32N2O5.Na/c1-3-36-27-12-11-21(17-31-27)22-15-26(35-2)29(20-7-5-4-6-8-20)24(23(22)16-28(33)34)18-30-14-13-25(32)19-9-10-19;/h4-8,11-12,15,17,19,30H,3,9-10,13-14,16,18H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyYUKKTQWXKPPDLK-UHFFFAOYSA-M
MW510.57 g/mol
LogP0.58
Rot. Bonds13

About sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate

sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate (PubChem CID 87216020) has the molecular formula C29H31N2NaO5 and a molecular weight of 510.57 g/mol. Its IUPAC name is sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate
PubChem CID87216020
Molecular FormulaC29H31N2NaO5
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Namesodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate
SMILESCCOc1ccc(-c2cc(OC)c(-c3ccccc3)c(CNCCC(=O)C3CC3)c2CC(=O)[O-])cn1.[Na+]
InChIInChI=1S/C29H32N2O5.Na/c1-3-36-27-12-11-21(17-31-27)22-15-26(35-2)29(20-7-5-4-6-8-20)24(23(22)16-28(33)34)18-30-14-13-25(32)19-9-10-19;/h4-8,11-12,15,17,19,30H,3,9-10,13-14,16,18H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyYUKKTQWXKPPDLK-UHFFFAOYSA-M
XLogP0.58
TPSA100.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate?
The IUPAC name of sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate (CID 87216020) is sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate.
What is the SMILES notation for sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate?
The canonical SMILES for sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate is CCOc1ccc(-c2cc(OC)c(-c3ccccc3)c(CNCCC(=O)C3CC3)c2CC(=O)[O-])cn1.[Na+].
What is the InChIKey of sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate?
The InChIKey is YUKKTQWXKPPDLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N2O5.Na/c1-3-36-27-12-11-21(17-31-27)22-15-26(35-2)29(20-7-5-4-6-8-20)24(23(22)16-28(33)34)18-30-14-13-25(32)19-9-10-19;/h4-8,11-12,15,17,19,30H,3,9-10,13-14,16,18H2,1-2H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate?
sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate has a molecular weight of 510.57 g/mol, XLogP of 0.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate is sourced from PubChem (CID 87216020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).