N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide

C29H32N2O4 — CID 67674391

IUPACN-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H32N2O4/c1-3-34-22-14-12-20(13-15-22)25(19-31-17-16-21(32)18-31)30(2)29(33)28-23-8-4-6-10-26(23)35-27-11-7-5-9-24(27)28/h4-15,21,25,28,32H,3,16-19H2,1-2H3/t21-,25+/m0/s1
InChIKeyRTHVAHLTQVCLAE-SQJMNOBHSA-N
MW472.59 g/mol
LogP4.59
Rot. Bonds7

About N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide

N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (PubChem CID 67674391) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
PubChem CID67674391
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC NameN-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H32N2O4/c1-3-34-22-14-12-20(13-15-22)25(19-31-17-16-21(32)18-31)30(2)29(33)28-23-8-4-6-10-26(23)35-27-11-7-5-9-24(27)28/h4-15,21,25,28,32H,3,16-19H2,1-2H3/t21-,25+/m0/s1
InChIKeyRTHVAHLTQVCLAE-SQJMNOBHSA-N
XLogP4.59
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (CID 67674391) is N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide is CCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The InChIKey is RTHVAHLTQVCLAE-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-34-22-14-12-20(13-15-22)25(19-31-17-16-21(32)18-31)30(2)29(33)28-23-8-4-6-10-26(23)35-27-11-7-5-9-24(27)28/h4-15,21,25,28,32H,3,16-19H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 67674391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).