[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C38H46N4O6 — CID 162797097

IUPAC[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H46N4O6/c1-4-40-32-19-27-10-6-5-9-26(27)18-28(32)22-47-36(46)38-35(45)31-12-8-7-11-30(31)34(44)37(38,48-38)20-29(21-43)24(2)13-14-25-15-16-41-33(17-25)42-23-39-3/h6-8,10-12,15-17,19,26,28,32,39-40,43H,4-5,9,13-14,18,20-23H2,1-3H3,(H,41,42)
InChIKeySXQWBSQXPUIROV-UHFFFAOYSA-N
MW654.81 g/mol
LogP4.32
Rot. Bonds14

About [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162797097) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162797097
Molecular FormulaC38H46N4O6
Molecular Weight654.81 g/mol
Exact Mass654.34
IUPAC Name[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H46N4O6/c1-4-40-32-19-27-10-6-5-9-26(27)18-28(32)22-47-36(46)38-35(45)31-12-8-7-11-30(31)34(44)37(38,48-38)20-29(21-43)24(2)13-14-25-15-16-41-33(17-25)42-23-39-3/h6-8,10-12,15-17,19,26,28,32,39-40,43H,4-5,9,13-14,18,20-23H2,1-3H3,(H,41,42)
InChIKeySXQWBSQXPUIROV-UHFFFAOYSA-N
XLogP4.32
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'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 [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162797097) is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is SXQWBSQXPUIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-4-40-32-19-27-10-6-5-9-26(27)18-28(32)22-47-36(46)38-35(45)31-12-8-7-11-30(31)34(44)37(38,48-38)20-29(21-43)24(2)13-14-25-15-16-41-33(17-25)42-23-39-3/h6-8,10-12,15-17,19,26,28,32,39-40,43H,4-5,9,13-14,18,20-23H2,1-3H3,(H,41,42).
What are the key properties of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 4.32, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).