[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate

C30H46N2O6 — CID 11884737

IUPAC[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate
SMILESCOc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@](C)(CO)[C@H](OC(=O)NC3CCCCC3)CC[C@]21C
InChIInChI=1S/C30H46N2O6/c1-29-16-15-26(38-28(36)32-21-10-5-4-6-11-21)30(2,19-33)25(29)14-13-23(34)22(29)17-27(35)31-18-20-9-7-8-12-24(20)37-3/h7-9,12,21-23,25-26,33-34H,4-6,10-11,13-19H2,1-3H3,(H,31,35)(H,32,36)/t22-,23-,25-,26-,29+,30+/m1/s1
InChIKeyLXDOOJJDSPYZKT-RSYODSEPSA-N
MW530.71 g/mol
LogP4.31
Rot. Bonds8

About [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate

[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate (PubChem CID 11884737) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate
PubChem CID11884737
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Name[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate
SMILESCOc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@](C)(CO)[C@H](OC(=O)NC3CCCCC3)CC[C@]21C
InChIInChI=1S/C30H46N2O6/c1-29-16-15-26(38-28(36)32-21-10-5-4-6-11-21)30(2,19-33)25(29)14-13-23(34)22(29)17-27(35)31-18-20-9-7-8-12-24(20)37-3/h7-9,12,21-23,25-26,33-34H,4-6,10-11,13-19H2,1-3H3,(H,31,35)(H,32,36)/t22-,23-,25-,26-,29+,30+/m1/s1
InChIKeyLXDOOJJDSPYZKT-RSYODSEPSA-N
XLogP4.31
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate with MolForge

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Related Compounds

[(1R,2R,4aR,5S,6R,8aS)-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 11884693
[(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
[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-(4-methoxyphenyl)carbamate
CID 3296667
[(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)-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-[(2-methoxyphenyl)methyl]acetamide
CID 11884979
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-cyclohexylcarbamate
CID 23928010
2-[(3R,4aR,6aR,7S,8R,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-[(2-methoxyphenyl)methyl]acetamide
CID 44716960
[(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-(cyclohexylcarbamoylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 112992729
[(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)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 44716914
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716870

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate (CID 11884737) is [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate is COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@](C)(CO)[C@H](OC(=O)NC3CCCCC3)CC[C@]21C.
What is the InChIKey of [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate?
The InChIKey is LXDOOJJDSPYZKT-RSYODSEPSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-29-16-15-26(38-28(36)32-21-10-5-4-6-11-21)30(2,19-33)25(29)14-13-23(34)22(29)17-27(35)31-18-20-9-7-8-12-24(20)37-3/h7-9,12,21-23,25-26,33-34H,4-6,10-11,13-19H2,1-3H3,(H,31,35)(H,32,36)/t22-,23-,25-,26-,29+,30+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate?
[(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate has a molecular weight of 530.71 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R,8aR)-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-cyclohexylcarbamate is sourced from PubChem (CID 11884737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).