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]acetamide

C29H41ClN4O4 — CID 118505399

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]acetamide
SMILESCCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(N)=O)[C@@H]1C
InChIInChI=1S/C29H41ClN4O4/c1-5-6-13-37-27-18-34(24(20(27)3)14-28(31)35)21-7-9-22(10-8-21)38-26-11-12-33(17-19(26)2)25-15-29(36-4)32-16-23(25)30/h7-10,15-16,19-20,24,26-27H,5-6,11-14,17-18H2,1-4H3,(H2,31,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyKAFVJPGGQKWCCB-UAVGYUILSA-N
MW545.12 g/mol
LogP4.92
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]acetamide

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]acetamide (PubChem CID 118505399) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 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]acetamide.

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]acetamide
PubChem CID118505399
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
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]acetamide
SMILESCCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(N)=O)[C@@H]1C
InChIInChI=1S/C29H41ClN4O4/c1-5-6-13-37-27-18-34(24(20(27)3)14-28(31)35)21-7-9-22(10-8-21)38-26-11-12-33(17-19(26)2)25-15-29(36-4)32-16-23(25)30/h7-10,15-16,19-20,24,26-27H,5-6,11-14,17-18H2,1-4H3,(H2,31,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyKAFVJPGGQKWCCB-UAVGYUILSA-N
XLogP4.92
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.12
LogP ≤ 54.92
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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Related Compounds

2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid
CID 90157821
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
2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
CID 171350813
2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
CID 123649689
2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid
CID 171353914
2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 90175580
2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
CID 118497259
2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid
CID 90175579
2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 144629716
2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
CID 90175578
2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
CID 130252400
5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
CID 134411018

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]acetamide?
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]acetamide (CID 118505399) 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]acetamide.
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]acetamide?
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]acetamide is CCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(N)=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]acetamide?
The InChIKey is KAFVJPGGQKWCCB-UAVGYUILSA-N. The full InChI is InChI=1S/C29H41ClN4O4/c1-5-6-13-37-27-18-34(24(20(27)3)14-28(31)35)21-7-9-22(10-8-21)38-26-11-12-33(17-19(26)2)25-15-29(36-4)32-16-23(25)30/h7-10,15-16,19-20,24,26-27H,5-6,11-14,17-18H2,1-4H3,(H2,31,35)/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]acetamide?
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]acetamide has a molecular weight of 545.12 g/mol, XLogP of 4.92, 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]acetamide is sourced from PubChem (CID 118505399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).