(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde

C24H31N3O4 — CID 175031507

IUPAC(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
SMILESCOc1ccc([C@@H]2CN(C=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCN(c2ccccn2)C1
InChIInChI=1S/C24H31N3O4/c1-17(29)24(2)15-26(16-28)14-20(24)18-7-8-21(30-3)22(12-18)31-19-9-11-27(13-19)23-6-4-5-10-25-23/h4-8,10,12,16-17,19-20,29H,9,11,13-15H2,1-3H3/t17-,19?,20+,24+/m1/s1
InChIKeyTVIVUQQCYMVPIY-ZOYFCGPKSA-N
MW425.53 g/mol
LogP2.69
Rot. Bonds7

About (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde

(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde (PubChem CID 175031507) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
PubChem CID175031507
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
SMILESCOc1ccc([C@@H]2CN(C=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCN(c2ccccn2)C1
InChIInChI=1S/C24H31N3O4/c1-17(29)24(2)15-26(16-28)14-20(24)18-7-8-21(30-3)22(12-18)31-19-9-11-27(13-19)23-6-4-5-10-25-23/h4-8,10,12,16-17,19-20,29H,9,11,13-15H2,1-3H3/t17-,19?,20+,24+/m1/s1
InChIKeyTVIVUQQCYMVPIY-ZOYFCGPKSA-N
XLogP2.69
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
CID 175341202
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 175031657
(2S)-1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxybutan-1-one
CID 163413548
1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 154945341
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10180714
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 135259737
1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 118946335
2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
CID 22246571
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?
The IUPAC name of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde (CID 175031507) is (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde is COc1ccc([C@@H]2CN(C=O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCN(c2ccccn2)C1.
What is the InChIKey of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?
The InChIKey is TVIVUQQCYMVPIY-ZOYFCGPKSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(29)24(2)15-26(16-28)14-20(24)18-7-8-21(30-3)22(12-18)31-19-9-11-27(13-19)23-6-4-5-10-25-23/h4-8,10,12,16-17,19-20,29H,9,11,13-15H2,1-3H3/t17-,19?,20+,24+/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?
(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde has a molecular weight of 425.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-2-ylpyrrolidin-3-yl)oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175031507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).