N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride

C31H39ClN2O2 — CID 122188875

IUPACN-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIInChI=1S/C31H38N2O2.ClH/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;/h2-6,9,11,16,22,24,27-28,34H,7-8,10,12-15,17-20H2,1H3;1H/t24-,27+,28+,30-,31-;/m1./s1
InChIKeyKHCZTDWYSGVKSZ-VWNIWGECSA-N
MW507.12 g/mol
LogP5.35
Rot. Bonds5

About N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride

N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride (PubChem CID 122188875) has the molecular formula C31H39ClN2O2 and a molecular weight of 507.12 g/mol. Its IUPAC name is N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride
PubChem CID122188875
Molecular FormulaC31H39ClN2O2
Molecular Weight507.12 g/mol
Exact Mass506.27
IUPAC NameN-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIInChI=1S/C31H38N2O2.ClH/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;/h2-6,9,11,16,22,24,27-28,34H,7-8,10,12-15,17-20H2,1H3;1H/t24-,27+,28+,30-,31-;/m1./s1
InChIKeyKHCZTDWYSGVKSZ-VWNIWGECSA-N
XLogP5.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.12
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride with MolForge

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Related Compounds

(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 122188810
(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one
CID 71530289
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
(E)-N-[(1R,9R,11S,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5,12-tetraen-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
CID 122188793
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride (CID 122188875) is N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride is CN(C(=O)Cc1ccccc1)[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,19S)-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-2-phenylacetamide;hydrochloride?
The InChIKey is KHCZTDWYSGVKSZ-VWNIWGECSA-N. The full InChI is InChI=1S/C31H38N2O2.ClH/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;/h2-6,9,11,16,22,24,27-28,34H,7-8,10,12-15,17-20H2,1H3;1H/t24-,27+,28+,30-,31-;/m1./s1.
What are the key properties of N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride?
N-[(1R,9R,11R,14S,19S)-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-2-phenylacetamide;hydrochloride has a molecular weight of 507.12 g/mol, XLogP of 5.35, 5 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,19S)-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-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 122188875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).