N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide

C31H32N2O4 — CID 53320081

IUPACN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1
InChIInChI=1S/C31H32N2O4/c34-24-9-6-22(7-10-24)28(36)32-20-29-12-13-31(37-29)27-16-23-8-11-25(35)17-26(23)30(31,19-29)14-15-33(27)18-21-4-2-1-3-5-21/h1-11,17,27,34-35H,12-16,18-20H2,(H,32,36)/t27-,29+,30-,31-/m1/s1
InChIKeySHODGJYIWBCOSN-GEIIOTBESA-N
MW496.61 g/mol
LogP4.29
Rot. Bonds5

About N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide

N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide (PubChem CID 53320081) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
PubChem CID53320081
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC NameN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1
InChIInChI=1S/C31H32N2O4/c34-24-9-6-22(7-10-24)28(36)32-20-29-12-13-31(37-29)27-16-23-8-11-25(35)17-26(23)30(31,19-29)14-15-33(27)18-21-4-2-1-3-5-21/h1-11,17,27,34-35H,12-16,18-20H2,(H,32,36)/t27-,29+,30-,31-/m1/s1
InChIKeySHODGJYIWBCOSN-GEIIOTBESA-N
XLogP4.29
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The IUPAC name of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide (CID 53320081) is N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide.
What is the SMILES notation for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The canonical SMILES for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide is O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1.
What is the InChIKey of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The InChIKey is SHODGJYIWBCOSN-GEIIOTBESA-N. The full InChI is InChI=1S/C31H32N2O4/c34-24-9-6-22(7-10-24)28(36)32-20-29-12-13-31(37-29)27-16-23-8-11-25(35)17-26(23)30(31,19-29)14-15-33(27)18-21-4-2-1-3-5-21/h1-11,17,27,34-35H,12-16,18-20H2,(H,32,36)/t27-,29+,30-,31-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide has a molecular weight of 496.61 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide is sourced from PubChem (CID 53320081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).