N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride

C28H31ClN2O2 — CID 45262742

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride
SMILESCN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C28H30N2O2.ClH/c1-29(26(20-9-3-2-4-10-20)19-30-16-15-23(31)18-30)28(32)27-24-13-7-5-11-21(24)17-22-12-6-8-14-25(22)27;/h2-14,23,26-27,31H,15-19H2,1H3;1H/t23-,26+;/m0./s1
InChIKeyNGHMBONEWHHNTH-HWJSIUBNSA-N
MW463.02 g/mol
LogP4.41
Rot. Bonds5

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride (PubChem CID 45262742) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride
PubChem CID45262742
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride
SMILESCN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C28H30N2O2.ClH/c1-29(26(20-9-3-2-4-10-20)19-30-16-15-23(31)18-30)28(32)27-24-13-7-5-11-21(24)17-22-12-6-8-14-25(22)27;/h2-14,23,26-27,31H,15-19H2,1H3;1H/t23-,26+;/m0./s1
InChIKeyNGHMBONEWHHNTH-HWJSIUBNSA-N
XLogP4.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride (CID 45262742) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride is CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride?
The InChIKey is NGHMBONEWHHNTH-HWJSIUBNSA-N. The full InChI is InChI=1S/C28H30N2O2.ClH/c1-29(26(20-9-3-2-4-10-20)19-30-16-15-23(31)18-30)28(32)27-24-13-7-5-11-21(24)17-22-12-6-8-14-25(22)27;/h2-14,23,26-27,31H,15-19H2,1H3;1H/t23-,26+;/m0./s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride has a molecular weight of 463.02 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-9,10-dihydroanthracene-9-carboxamide;hydrochloride is sourced from PubChem (CID 45262742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).