N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

C32H34N2O3 — CID 53318759

IUPACN-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C32H34N2O3/c35-26-12-11-25-19-28-32-15-14-30(37-32,22-33-29(36)24-9-5-2-6-10-24)21-31(32,27(25)20-26)16-18-34(28)17-13-23-7-3-1-4-8-23/h1-12,20,28,35H,13-19,21-22H2,(H,33,36)/t28-,30+,31-,32-/m1/s1
InChIKeyBNLKNBFOHOWIDK-IMRLWEKHSA-N
MW494.64 g/mol
LogP4.62
Rot. Bonds6

About N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (PubChem CID 53318759) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
PubChem CID53318759
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC NameN-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C32H34N2O3/c35-26-12-11-25-19-28-32-15-14-30(37-32,22-33-29(36)24-9-5-2-6-10-24)21-31(32,27(25)20-26)16-18-34(28)17-13-23-7-3-1-4-8-23/h1-12,20,28,35H,13-19,21-22H2,(H,33,36)/t28-,30+,31-,32-/m1/s1
InChIKeyBNLKNBFOHOWIDK-IMRLWEKHSA-N
XLogP4.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(1R,9R,10S,13R)-17-benzyl-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-hydroxybenzamide
CID 102033382
(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
CID 44591476
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
CID 102164844
(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 139562331
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 126694692
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
CID 126694555
N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
CID 126694617
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6602236
(3R)-7-hydroxy-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 174957818

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The IUPAC name of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (CID 53318759) is N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The canonical SMILES for N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1.
What is the InChIKey of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The InChIKey is BNLKNBFOHOWIDK-IMRLWEKHSA-N. The full InChI is InChI=1S/C32H34N2O3/c35-26-12-11-25-19-28-32-15-14-30(37-32,22-33-29(36)24-9-5-2-6-10-24)21-31(32,27(25)20-26)16-18-34(28)17-13-23-7-3-1-4-8-23/h1-12,20,28,35H,13-19,21-22H2,(H,33,36)/t28-,30+,31-,32-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is sourced from PubChem (CID 53318759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).