ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate

C31H44ClN3O6 — CID 118500002

IUPACethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1C(C)C(OCCCOC)CN1c1ccc(O[C@@H]2CCN(c3cc(OC)ncc3Cl)C[C@@H]2C)cc1
InChIInChI=1S/C31H44ClN3O6/c1-6-39-31(36)17-26-22(3)29(40-15-7-14-37-4)20-35(26)23-8-10-24(11-9-23)41-28-12-13-34(19-21(28)2)27-16-30(38-5)33-18-25(27)32/h8-11,16,18,21-22,26,28-29H,6-7,12-15,17,19-20H2,1-5H3/t21-,22?,26?,28+,29?/m0/s1
InChIKeyNXPRNQYGNKUUAM-FIELQGSCSA-N
MW590.16 g/mol
LogP5.24
Rot. Bonds13

About ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate

ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate (PubChem CID 118500002) has the molecular formula C31H44ClN3O6 and a molecular weight of 590.16 g/mol. Its IUPAC name is ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate
PubChem CID118500002
Molecular FormulaC31H44ClN3O6
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC Nameethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1C(C)C(OCCCOC)CN1c1ccc(O[C@@H]2CCN(c3cc(OC)ncc3Cl)C[C@@H]2C)cc1
InChIInChI=1S/C31H44ClN3O6/c1-6-39-31(36)17-26-22(3)29(40-15-7-14-37-4)20-35(26)23-8-10-24(11-9-23)41-28-12-13-34(19-21(28)2)27-16-30(38-5)33-18-25(27)32/h8-11,16,18,21-22,26,28-29H,6-7,12-15,17,19-20H2,1-5H3/t21-,22?,26?,28+,29?/m0/s1
InChIKeyNXPRNQYGNKUUAM-FIELQGSCSA-N
XLogP5.24
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate (CID 118500002) is ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate is CCOC(=O)CC1C(C)C(OCCCOC)CN1c1ccc(O[C@@H]2CCN(c3cc(OC)ncc3Cl)C[C@@H]2C)cc1.
What is the InChIKey of ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate?
The InChIKey is NXPRNQYGNKUUAM-FIELQGSCSA-N. The full InChI is InChI=1S/C31H44ClN3O6/c1-6-39-31(36)17-26-22(3)29(40-15-7-14-37-4)20-35(26)23-8-10-24(11-9-23)41-28-12-13-34(19-21(28)2)27-16-30(38-5)33-18-25(27)32/h8-11,16,18,21-22,26,28-29H,6-7,12-15,17,19-20H2,1-5H3/t21-,22?,26?,28+,29?/m0/s1.
What are the key properties of ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate?
ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate has a molecular weight of 590.16 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[(3S,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 118500002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).