9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride

C27H31ClN2O2 — CID 70181672

IUPAC9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride
SMILESCl.NC1CCC(C[C@H](O)Cc2ccccc2)Cc2cc(C(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C27H30N2O2.ClH/c28-26-14-11-20(17-24(30)16-19-7-3-1-4-8-19)15-22-18-21(12-13-25(22)26)27(31)29-23-9-5-2-6-10-23;/h1-10,12-13,18,20,24,26,30H,11,14-17,28H2,(H,29,31);1H/t20?,24-,26?;/m1./s1
InChIKeyJPFOUOIHLJRDCO-RTOXFEGXSA-N
MW451.01 g/mol
LogP5.31
Rot. Bonds6

About 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride

9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride (PubChem CID 70181672) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride
PubChem CID70181672
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride
SMILESCl.NC1CCC(C[C@H](O)Cc2ccccc2)Cc2cc(C(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C27H30N2O2.ClH/c28-26-14-11-20(17-24(30)16-19-7-3-1-4-8-19)15-22-18-21(12-13-25(22)26)27(31)29-23-9-5-2-6-10-23;/h1-10,12-13,18,20,24,26,30H,11,14-17,28H2,(H,29,31);1H/t20?,24-,26?;/m1./s1
InChIKeyJPFOUOIHLJRDCO-RTOXFEGXSA-N
XLogP5.31
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride with MolForge

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Related Compounds

9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
CID 57175475
5-amino-N-pyridin-4-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 11323111
(5R)-5-amino-N-pyridin-4-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 69046909
4-(cyclopropanecarbonylamino)-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 111102382
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
(2R,3S)-2-benzyl-3-cyclohexyl-3-hydroxy-N-phenylpropanamide
CID 166439076
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-4-methylbenzamide;hydrochloride
CID 154890074
N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide;hydrochloride
CID 119712027

Frequently Asked Questions

What is the IUPAC name of 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride (CID 70181672) is 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride is Cl.NC1CCC(C[C@H](O)Cc2ccccc2)Cc2cc(C(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride?
The InChIKey is JPFOUOIHLJRDCO-RTOXFEGXSA-N. The full InChI is InChI=1S/C27H30N2O2.ClH/c28-26-14-11-20(17-24(30)16-19-7-3-1-4-8-19)15-22-18-21(12-13-25(22)26)27(31)29-23-9-5-2-6-10-23;/h1-10,12-13,18,20,24,26,30H,11,14-17,28H2,(H,29,31);1H/t20?,24-,26?;/m1./s1.
What are the key properties of 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride?
9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6-[(2S)-2-hydroxy-3-phenylpropyl]-N-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide;hydrochloride is sourced from PubChem (CID 70181672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).