[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate

C30H36Cl2N2O7 — CID 44717007

IUPAC[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate
SMILESC[C@@]12CC[C@@H](OC(=O)Nc3ccc(Cl)c(Cl)c3)[C@@](C)(CO)C1CC[C@@H](O)C2CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H36Cl2N2O7/c1-29-10-9-26(41-28(38)34-18-4-5-20(31)21(32)12-18)30(2,15-35)25(29)8-6-22(36)19(29)13-27(37)33-14-17-3-7-23-24(11-17)40-16-39-23/h3-5,7,11-12,19,22,25-26,35-36H,6,8-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t19?,22-,25?,26-,29+,30+/m1/s1
InChIKeyOVSXUFJTDLHDIQ-PPAZRZHTSA-N
MW607.53 g/mol
LogP5.53
Rot. Bonds7

About [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate

[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate (PubChem CID 44717007) has the molecular formula C30H36Cl2N2O7 and a molecular weight of 607.53 g/mol. Its IUPAC name is [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate
PubChem CID44717007
Molecular FormulaC30H36Cl2N2O7
Molecular Weight607.53 g/mol
Exact Mass606.19
IUPAC Name[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate
SMILESC[C@@]12CC[C@@H](OC(=O)Nc3ccc(Cl)c(Cl)c3)[C@@](C)(CO)C1CC[C@@H](O)C2CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H36Cl2N2O7/c1-29-10-9-26(41-28(38)34-18-4-5-20(31)21(32)12-18)30(2,15-35)25(29)8-6-22(36)19(29)13-27(37)33-14-17-3-7-23-24(11-17)40-16-39-23/h3-5,7,11-12,19,22,25-26,35-36H,6,8-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t19?,22-,25?,26-,29+,30+/m1/s1
InChIKeyOVSXUFJTDLHDIQ-PPAZRZHTSA-N
XLogP5.53
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate with MolForge

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Related Compounds

[(1R,2S,4aS,5S,6R,8aS)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 162936764
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 23955824
[(1R,2R,4aR,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884810
[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
CID 11884761
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 11884933
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 23955792
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716869
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716865
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
CID 40586327
2-[(1S,2R,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716974
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
CID 11884902
[(1R,2S,4aS,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methylphenyl)carbamate
CID 162813208

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate (CID 44717007) is [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate is C[C@@]12CC[C@@H](OC(=O)Nc3ccc(Cl)c(Cl)c3)[C@@](C)(CO)C1CC[C@@H](O)C2CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate?
The InChIKey is OVSXUFJTDLHDIQ-PPAZRZHTSA-N. The full InChI is InChI=1S/C30H36Cl2N2O7/c1-29-10-9-26(41-28(38)34-18-4-5-20(31)21(32)12-18)30(2,15-35)25(29)8-6-22(36)19(29)13-27(37)33-14-17-3-7-23-24(11-17)40-16-39-23/h3-5,7,11-12,19,22,25-26,35-36H,6,8-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t19?,22-,25?,26-,29+,30+/m1/s1.
What are the key properties of [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate?
[(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate has a molecular weight of 607.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,6R)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 44717007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).