(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

C23H32N2O4 — CID 7216350

IUPAC(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C23H32N2O4/c1-4-13-29-19-22(26)18-24(11-7-14-27-2)17-21-9-6-12-25(21)16-20-8-5-10-23(15-20)28-3/h1,5-6,8-10,12,15,22,26H,7,11,13-14,16-19H2,2-3H3/t22-/m1/s1
InChIKeyJPONSZUOWJXCII-JOCHJYFZSA-N
MW400.52 g/mol
LogP2.39
Rot. Bonds14

About (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 7216350) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID7216350
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C23H32N2O4/c1-4-13-29-19-22(26)18-24(11-7-14-27-2)17-21-9-6-12-25(21)16-20-8-5-10-23(15-20)28-3/h1,5-6,8-10,12,15,22,26H,7,11,13-14,16-19H2,2-3H3/t22-/m1/s1
InChIKeyJPONSZUOWJXCII-JOCHJYFZSA-N
XLogP2.39
TPSA56.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794956
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7264471
(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 7249283
1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
(2R)-1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7249183
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 7216350) is (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(CCCOC)Cc1cccn1Cc1cccc(OC)c1.
What is the InChIKey of (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is JPONSZUOWJXCII-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-13-29-19-22(26)18-24(11-7-14-27-2)17-21-9-6-12-25(21)16-20-8-5-10-23(15-20)28-3/h1,5-6,8-10,12,15,22,26H,7,11,13-14,16-19H2,2-3H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 2.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 7216350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).