(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

C18H19NO2 — CID 10493090

IUPAC(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESO=C1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@](O)(NCc2ccccc2)[C@H]5[C@@H]14
InChIInChI=1S/C18H19NO2/c20-17-13-9-6-10-12-11(9)14(17)16(12)18(21,15(10)13)19-7-8-4-2-1-3-5-8/h1-5,9-16,19,21H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,18-/m1/s1
InChIKeyJAVPQBCHCMRWAB-XHOUGWFJSA-N
MW281.35 g/mol
LogP1.42
Rot. Bonds3

About (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (PubChem CID 10493090) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.

Molecular Properties

Compound Name(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
PubChem CID10493090
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESO=C1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@](O)(NCc2ccccc2)[C@H]5[C@@H]14
InChIInChI=1S/C18H19NO2/c20-17-13-9-6-10-12-11(9)14(17)16(12)18(21,15(10)13)19-7-8-4-2-1-3-5-8/h1-5,9-16,19,21H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,18-/m1/s1
InChIKeyJAVPQBCHCMRWAB-XHOUGWFJSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one with MolForge

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Related Compounds

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CID 15489265
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
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CID 23228754
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-10-oxopentacyclo[5.3.0.02,5.03,9.04,8]decane-3-carboxamide
CID 167973953
N-benzyl-1-ethylcyclopropan-1-amine
CID 130847049
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337076
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The IUPAC name of (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (CID 10493090) is (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.
What is the SMILES notation for (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The canonical SMILES for (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is O=C1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@](O)(NCc2ccccc2)[C@H]5[C@@H]14.
What is the InChIKey of (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The InChIKey is JAVPQBCHCMRWAB-XHOUGWFJSA-N. The full InChI is InChI=1S/C18H19NO2/c20-17-13-9-6-10-12-11(9)14(17)16(12)18(21,15(10)13)19-7-8-4-2-1-3-5-8/h1-5,9-16,19,21H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,18-/m1/s1.
What are the key properties of (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one has a molecular weight of 281.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is sourced from PubChem (CID 10493090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).