(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile

C24H29N3O7 — CID 70587092

IUPAC(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)COc2ncccc2C#N)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3O3.C4H4O4/c1-20(2,11-15-6-8-18(25-3)9-7-15)23-13-17(24)14-26-19-16(12-21)5-4-10-22-19;5-3(6)1-2-4(7)8/h4-10,17,23-24H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeyVPDSPUQUKYHIJE-HNUXRKMMSA-N
MW471.51 g/mol
LogP2.02
Rot. Bonds11

About (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile

(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile (PubChem CID 70587092) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
PubChem CID70587092
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Name(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)COc2ncccc2C#N)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3O3.C4H4O4/c1-20(2,11-15-6-8-18(25-3)9-7-15)23-13-17(24)14-26-19-16(12-21)5-4-10-22-19;5-3(6)1-2-4(7)8/h4-10,17,23-24H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeyVPDSPUQUKYHIJE-HNUXRKMMSA-N
XLogP2.02
TPSA162.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)amino]propoxy]pyridine-3-carbonitrile
CID 13030669
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
CID 161478281
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 154094807
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-propan-2-yloxypropan-2-ol
CID 22640903
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile (CID 70587092) is (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile is COc1ccc(CC(C)(C)NC[C@H](O)COc2ncccc2C#N)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile?
The InChIKey is VPDSPUQUKYHIJE-HNUXRKMMSA-N. The full InChI is InChI=1S/C20H25N3O3.C4H4O4/c1-20(2,11-15-6-8-18(25-3)9-7-15)23-13-17(24)14-26-19-16(12-21)5-4-10-22-19;5-3(6)1-2-4(7)8/h4-10,17,23-24H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile?
(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile has a molecular weight of 471.51 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 70587092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).