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

C29H37ClN4O5 — CID 171346663

IUPAC2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC#N)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C29H37ClN4O5/c1-19-17-33(25-14-28(37-3)32-16-23(25)30)12-10-26(19)39-22-8-6-21(7-9-22)34-18-27(38-13-5-4-11-31)20(2)24(34)15-29(35)36/h6-9,14,16,19-20,24,26-27H,4-5,10,12-13,15,17-18H2,1-3H3,(H,35,36)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyFMCVYACWSRCBOZ-UAVGYUILSA-N
MW557.09 g/mol
LogP5.03
Rot. Bonds11

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

2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 171346663) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID171346663
Molecular FormulaC29H37ClN4O5
Molecular Weight557.09 g/mol
Exact Mass556.25
IUPAC Name2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC#N)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C29H37ClN4O5/c1-19-17-33(25-14-28(37-3)32-16-23(25)30)12-10-26(19)39-22-8-6-21(7-9-22)34-18-27(38-13-5-4-11-31)20(2)24(34)15-29(35)36/h6-9,14,16,19-20,24,26-27H,4-5,10,12-13,15,17-18H2,1-3H3,(H,35,36)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyFMCVYACWSRCBOZ-UAVGYUILSA-N
XLogP5.03
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 171346663) is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC#N)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is FMCVYACWSRCBOZ-UAVGYUILSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-19-17-33(25-14-28(37-3)32-16-23(25)30)12-10-26(19)39-22-8-6-21(7-9-22)34-18-27(38-13-5-4-11-31)20(2)24(34)15-29(35)36/h6-9,14,16,19-20,24,26-27H,4-5,10,12-13,15,17-18H2,1-3H3,(H,35,36)/t19-,20+,24+,26-,27+/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 557.09 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).