ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate

C29H29ClN2O3 — CID 87676234

IUPACethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2c(-c3ccc(C[C@@H](C)NC[C@H](O)c4ccc(Cl)nc4)cc3)cccc12
InChIInChI=1S/C29H29ClN2O3/c1-3-35-29(34)26-9-5-7-24-23(6-4-8-25(24)26)21-12-10-20(11-13-21)16-19(2)31-18-27(33)22-14-15-28(30)32-17-22/h4-15,17,19,27,31,33H,3,16,18H2,1-2H3/t19-,27+/m1/s1
InChIKeyYXPZEFTYLPQCFQ-WINIVTDRSA-N
MW489.02 g/mol
LogP5.99
Rot. Bonds9

About ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate

ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate (PubChem CID 87676234) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate
PubChem CID87676234
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Nameethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2c(-c3ccc(C[C@@H](C)NC[C@H](O)c4ccc(Cl)nc4)cc3)cccc12
InChIInChI=1S/C29H29ClN2O3/c1-3-35-29(34)26-9-5-7-24-23(6-4-8-25(24)26)21-12-10-20(11-13-21)16-19(2)31-18-27(33)22-14-15-28(30)32-17-22/h4-15,17,19,27,31,33H,3,16,18H2,1-2H3/t19-,27+/m1/s1
InChIKeyYXPZEFTYLPQCFQ-WINIVTDRSA-N
XLogP5.99
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate (CID 87676234) is ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate is CCOC(=O)c1cccc2c(-c3ccc(C[C@@H](C)NC[C@H](O)c4ccc(Cl)nc4)cc3)cccc12.
What is the InChIKey of ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate?
The InChIKey is YXPZEFTYLPQCFQ-WINIVTDRSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-3-35-29(34)26-9-5-7-24-23(6-4-8-25(24)26)21-12-10-20(11-13-21)16-19(2)31-18-27(33)22-14-15-28(30)32-17-22/h4-15,17,19,27,31,33H,3,16,18H2,1-2H3/t19-,27+/m1/s1.
What are the key properties of ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate?
ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate has a molecular weight of 489.02 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]naphthalene-1-carboxylate is sourced from PubChem (CID 87676234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).