3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

C32H54N2O3 — CID 162710896

IUPAC3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CCN(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H54N2O3/c1-20-9-15-32(36-19-20)21(2)29-27(37-32)18-26-24-8-7-22-17-23(33-28(35)12-16-34(5)6)10-13-30(22,3)25(24)11-14-31(26,29)4/h20-27,29H,7-19H2,1-6H3,(H,33,35)/t20-,21-,22+,23?,24+,25-,26-,27-,29-,30-,31-,32+/m0/s1
InChIKeyXNEDKBSIVPDAAM-KBFLCTFMSA-N
MW514.80 g/mol
LogP5.87
Rot. Bonds4

About 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (PubChem CID 162710896) has the molecular formula C32H54N2O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
PubChem CID162710896
Molecular FormulaC32H54N2O3
Molecular Weight514.80 g/mol
Exact Mass514.41
IUPAC Name3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CCN(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H54N2O3/c1-20-9-15-32(36-19-20)21(2)29-27(37-32)18-26-24-8-7-22-17-23(33-28(35)12-16-34(5)6)10-13-30(22,3)25(24)11-14-31(26,29)4/h20-27,29H,7-19H2,1-6H3,(H,33,35)/t20-,21-,22+,23?,24+,25-,26-,27-,29-,30-,31-,32+/m0/s1
InChIKeyXNEDKBSIVPDAAM-KBFLCTFMSA-N
XLogP5.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807157
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807317
3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807181
3-(4-methylpiperazin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807340
3-(4-methylpiperazin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176806853
3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807288
tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate
CID 176807195
3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 146511380
2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]-N-methylacetamide
CID 147224205
3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 149491286
3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176806719
1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
CID 142392875

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (CID 162710896) is 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CCN(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?
The InChIKey is XNEDKBSIVPDAAM-KBFLCTFMSA-N. The full InChI is InChI=1S/C32H54N2O3/c1-20-9-15-32(36-19-20)21(2)29-27(37-32)18-26-24-8-7-22-17-23(33-28(35)12-16-34(5)6)10-13-30(22,3)25(24)11-14-31(26,29)4/h20-27,29H,7-19H2,1-6H3,(H,33,35)/t20-,21-,22+,23?,24+,25-,26-,27-,29-,30-,31-,32+/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?
3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide has a molecular weight of 514.80 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 162710896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).