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

C46H70N4O6 — CID 162915929

IUPAC[(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-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)CCC1CCNC(NCNC)C1)C(=O)C1CCCC(C[C@@]3(C)C=CC=CC3)C1C2=O
InChIInChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/t31?,32-,33+,34?,35+,37?,38+,39?,40?,44+,45+,46+/m1/s1
InChIKeyPMDYPIZWCAOAFI-OSSUOIAFSA-N
MW775.09 g/mol
LogP5.68
Rot. Bonds16

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

[(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162915929) has the molecular formula C46H70N4O6 and a molecular weight of 775.09 g/mol. Its IUPAC name is [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162915929
Molecular FormulaC46H70N4O6
Molecular Weight775.09 g/mol
Exact Mass774.53
IUPAC Name[(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-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)CCC1CCNC(NCNC)C1)C(=O)C1CCCC(C[C@@]3(C)C=CC=CC3)C1C2=O
InChIInChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/t31?,32-,33+,34?,35+,37?,38+,39?,40?,44+,45+,46+/m1/s1
InChIKeyPMDYPIZWCAOAFI-OSSUOIAFSA-N
XLogP5.68
TPSA141.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.09
LogP ≤ 55.68
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,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 162915929) is [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-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)CCC1CCNC(NCNC)C1)C(=O)C1CCCC(C[C@@]3(C)C=CC=CC3)C1C2=O.
What is the InChIKey of [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is PMDYPIZWCAOAFI-OSSUOIAFSA-N. The full InChI is InChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/t31?,32-,33+,34?,35+,37?,38+,39?,40?,44+,45+,46+/m1/s1.
What are the key properties of [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 775.09 g/mol, XLogP of 5.68, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aS,8aR)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).