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

C28H34N2O3 — CID 53317481

IUPACN-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESCC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C28H34N2O3/c1-19(2)16-30-13-12-27-17-26(18-29-25(32)20-6-4-3-5-7-20)10-11-28(27,33-26)24(30)14-21-8-9-22(31)15-23(21)27/h3-9,15,19,24,31H,10-14,16-18H2,1-2H3,(H,29,32)/t24-,26+,27-,28-/m1/s1
InChIKeyDDCBQLSLHHVDKR-KCPYNUOSSA-N
MW446.59 g/mol
LogP4.04
Rot. Bonds5

About N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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-methylpropyl)-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 53317481) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
PubChem CID53317481
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC NameN-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESCC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C28H34N2O3/c1-19(2)16-30-13-12-27-17-26(18-29-25(32)20-6-4-3-5-7-20)10-11-28(27,33-26)24(30)14-21-8-9-22(31)15-23(21)27/h3-9,15,19,24,31H,10-14,16-18H2,1-2H3,(H,29,32)/t24-,26+,27-,28-/m1/s1
InChIKeyDDCBQLSLHHVDKR-KCPYNUOSSA-N
XLogP4.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (CID 53317481) is N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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 DDCBQLSLHHVDKR-KCPYNUOSSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-19(2)16-30-13-12-27-17-26(18-29-25(32)20-6-4-3-5-7-20)10-11-28(27,33-26)24(30)14-21-8-9-22(31)15-23(21)27/h3-9,15,19,24,31H,10-14,16-18H2,1-2H3,(H,29,32)/t24-,26+,27-,28-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-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-methylpropyl)-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 446.59 g/mol, XLogP of 4.04, 5 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-methylpropyl)-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 53317481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).