N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride

C29H33ClN2O2 — CID 45262738

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride
SMILESCN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C29H32N2O2.ClH/c1-30(27(23-11-3-2-4-12-23)20-31-18-17-24(32)19-31)29(33)28-25-13-7-5-9-21(25)15-16-22-10-6-8-14-26(22)28;/h2-14,24,27-28,32H,15-20H2,1H3;1H/t24-,27+;/m0./s1
InChIKeyHMKKDTNKVQTKSE-LHIMUUITSA-N
MW477.05 g/mol
LogP4.61
Rot. Bonds5

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride (PubChem CID 45262738) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride
PubChem CID45262738
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride
SMILESCN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C29H32N2O2.ClH/c1-30(27(23-11-3-2-4-12-23)20-31-18-17-24(32)19-31)29(33)28-25-13-7-5-9-21(25)15-16-22-10-6-8-14-26(22)28;/h2-14,24,27-28,32H,15-20H2,1H3;1H/t24-,27+;/m0./s1
InChIKeyHMKKDTNKVQTKSE-LHIMUUITSA-N
XLogP4.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 45262782
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride (CID 45262738) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride is CN(C(=O)C1c2ccccc2CCc2ccccc21)[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-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride?
The InChIKey is HMKKDTNKVQTKSE-LHIMUUITSA-N. The full InChI is InChI=1S/C29H32N2O2.ClH/c1-30(27(23-11-3-2-4-12-23)20-31-18-17-24(32)19-31)29(33)28-25-13-7-5-9-21(25)15-16-22-10-6-8-14-26(22)28;/h2-14,24,27-28,32H,15-20H2,1H3;1H/t24-,27+;/m0./s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride has a molecular weight of 477.05 g/mol, XLogP of 4.61, 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-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45262738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).