cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium

C22H29N2O3+ — CID 7264471

IUPACcyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESC#CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3/p+1/t21-/m0/s1
InChIKeyVZJKFNGNWSLXII-NRFANRHFSA-O
MW369.49 g/mol
LogP1.10
Rot. Bonds11

About cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium

cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7264471) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7264471
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Namecyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESC#CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3/p+1/t21-/m0/s1
InChIKeyVZJKFNGNWSLXII-NRFANRHFSA-O
XLogP1.10
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium with MolForge

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Related Compounds

cyclopropyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7262232
1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794956
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
(2R)-1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7249183
1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 42794978
(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7264471) is cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium is C#CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)C1CC1.
What is the InChIKey of cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is VZJKFNGNWSLXII-NRFANRHFSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3/p+1/t21-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 369.49 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7264471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).