2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid

C29H40ClN3O5 — CID 134410102

IUPAC2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C29H40ClN3O5/c1-5-6-13-37-27-18-33(24(20(27)3)15-29(34)35)21-7-9-22(10-8-21)38-26-11-12-32(17-19(26)2)25-14-28(36-4)31-16-23(25)30/h7-10,14,16,19-20,24,26-27H,5-6,11-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyMSJSWRFGNLAKMZ-UAVGYUILSA-N
MW546.11 g/mol
LogP5.52
Rot. Bonds11

About 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 134410102) has the molecular formula C29H40ClN3O5 and a molecular weight of 546.11 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID134410102
Molecular FormulaC29H40ClN3O5
Molecular Weight546.11 g/mol
Exact Mass545.27
IUPAC Name2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C29H40ClN3O5/c1-5-6-13-37-27-18-33(24(20(27)3)15-29(34)35)21-7-9-22(10-8-21)38-26-11-12-32(17-19(26)2)25-14-28(36-4)31-16-23(25)30/h7-10,14,16,19-20,24,26-27H,5-6,11-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyMSJSWRFGNLAKMZ-UAVGYUILSA-N
XLogP5.52
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid (CID 134410102) is 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid is CCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is MSJSWRFGNLAKMZ-UAVGYUILSA-N. The full InChI is InChI=1S/C29H40ClN3O5/c1-5-6-13-37-27-18-33(24(20(27)3)15-29(34)35)21-7-9-22(10-8-21)38-26-11-12-32(17-19(26)2)25-14-28(36-4)31-16-23(25)30/h7-10,14,16,19-20,24,26-27H,5-6,11-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 546.11 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 134410102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).