(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C20H24ClNO — CID 66559287

IUPAC(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C20H23NO.ClH/c21-19-14-13-16-10-4-5-11-17(16)18(20(19)22)12-6-9-15-7-2-1-3-8-15;/h1-5,7-8,10-11,18-19H,6,9,12-14,21H2;1H/t18-,19+;/m1./s1
InChIKeyDMNLFRCMZMUIPA-VOMIJIAVSA-N
MW329.87 g/mol
LogP4.06
Rot. Bonds4

About (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 66559287) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID66559287
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C20H23NO.ClH/c21-19-14-13-16-10-4-5-11-17(16)18(20(19)22)12-6-9-15-7-2-1-3-8-15;/h1-5,7-8,10-11,18-19H,6,9,12-14,21H2;1H/t18-,19+;/m1./s1
InChIKeyDMNLFRCMZMUIPA-VOMIJIAVSA-N
XLogP4.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 66559287) is (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O.
What is the InChIKey of (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is DMNLFRCMZMUIPA-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H23NO.ClH/c21-19-14-13-16-10-4-5-11-17(16)18(20(19)22)12-6-9-15-7-2-1-3-8-15;/h1-5,7-8,10-11,18-19H,6,9,12-14,21H2;1H/t18-,19+;/m1./s1.
What are the key properties of (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 66559287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).