N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride

C32H41ClN2O2 — CID 122188803

IUPACN-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride
SMILESCN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIInChI=1S/C32H40N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10,12,17,23,25,28-29,35H,7-9,11,13-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/m1./s1
InChIKeyLNQRQQNRENNENZ-ZKLLXXQBSA-N
MW521.15 g/mol
LogP5.74
Rot. Bonds6

About N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride

N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride (PubChem CID 122188803) has the molecular formula C32H41ClN2O2 and a molecular weight of 521.15 g/mol. Its IUPAC name is N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride
PubChem CID122188803
Molecular FormulaC32H41ClN2O2
Molecular Weight521.15 g/mol
Exact Mass520.29
IUPAC NameN-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride
SMILESCN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIInChI=1S/C32H40N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10,12,17,23,25,28-29,35H,7-9,11,13-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/m1./s1
InChIKeyLNQRQQNRENNENZ-ZKLLXXQBSA-N
XLogP5.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride (CID 122188803) is N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride is CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl.
What is the InChIKey of N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride?
The InChIKey is LNQRQQNRENNENZ-ZKLLXXQBSA-N. The full InChI is InChI=1S/C32H40N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10,12,17,23,25,28-29,35H,7-9,11,13-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/m1./s1.
What are the key properties of N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride?
N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride has a molecular weight of 521.15 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 122188803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).