[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C43H68N4O6 — CID 163163015

IUPAC[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCN[C@@H]1C[C@@H]2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CC1(C3CCNC(NCNC)C3)CCCCC1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C43H68N4O6/c1-4-45-36-21-30-13-7-6-12-29(30)20-31(36)26-52-40(51)43-39(50)35-15-9-8-14-34(35)38(49)42(43,53-43)24-32(25-48)28(2)23-41(17-10-5-11-18-41)33-16-19-46-37(22-33)47-27-44-3/h7,13,29-31,33-37,44-48H,4-6,8-12,14-27H2,1-3H3/t29-,30-,31-,33?,34?,35?,36+,37?,42-,43-/m0/s1
InChIKeyVFBNTOLZMSNTSV-LAOCXFBLSA-N
MW737.04 g/mol
LogP5.10
Rot. Bonds14

About [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163163015) has the molecular formula C43H68N4O6 and a molecular weight of 737.04 g/mol. Its IUPAC name is [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163163015
Molecular FormulaC43H68N4O6
Molecular Weight737.04 g/mol
Exact Mass736.51
IUPAC Name[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCN[C@@H]1C[C@@H]2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CC1(C3CCNC(NCNC)C3)CCCCC1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C43H68N4O6/c1-4-45-36-21-30-13-7-6-12-29(30)20-31(36)26-52-40(51)43-39(50)35-15-9-8-14-34(35)38(49)42(43,53-43)24-32(25-48)28(2)23-41(17-10-5-11-18-41)33-16-19-46-37(22-33)47-27-44-3/h7,13,29-31,33-37,44-48H,4-6,8-12,14-27H2,1-3H3/t29-,30-,31-,33?,34?,35?,36+,37?,42-,43-/m0/s1
InChIKeyVFBNTOLZMSNTSV-LAOCXFBLSA-N
XLogP5.10
TPSA141.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.04
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Related Compounds

[(2R,3R,4aR,8aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]-ethylazanium
CID 163125188
[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163173777
[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163128780
[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163162907
2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163150607
[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163142687
[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163117682
[(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium
CID 163182076
[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163119253
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163172238
[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793711
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163158726

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163163015) is [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@@H]1C[C@@H]2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CC1(C3CCNC(NCNC)C3)CCCCC1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is VFBNTOLZMSNTSV-LAOCXFBLSA-N. The full InChI is InChI=1S/C43H68N4O6/c1-4-45-36-21-30-13-7-6-12-29(30)20-31(36)26-52-40(51)43-39(50)35-15-9-8-14-34(35)38(49)42(43,53-43)24-32(25-48)28(2)23-41(17-10-5-11-18-41)33-16-19-46-37(22-33)47-27-44-3/h7,13,29-31,33-37,44-48H,4-6,8-12,14-27H2,1-3H3/t29-,30-,31-,33?,34?,35?,36+,37?,42-,43-/m0/s1.
What are the key properties of [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 737.04 g/mol, XLogP of 5.10, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163163015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).