[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C51H68N6O7 — CID 162943084

IUPAC[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CC2C=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O
InChIInChI=1S/C51H68N6O7/c1-6-54-41-25-36-12-8-7-11-35(36)24-40(41)42(15-10-22-58)63-48(62)51-47(61)45-37(27-49(3,4)26-34-18-19-43(52)56-29-34)13-9-14-39(45)46(60)50(51,64-51)28-38(30-59)32(2)16-17-33-20-21-55-44(23-33)57-31-53-5/h8-9,12-14,18-21,23,29,35-36,40-42,53-54,58-59H,6-7,10-11,15-17,22,24-28,30-31H2,1-5H3,(H2,52,56)(H,55,57)
InChIKeyDCAXUZNELJRZEX-UHFFFAOYSA-N
MW877.14 g/mol
LogP6.33
Rot. Bonds21

About [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162943084) has the molecular formula C51H68N6O7 and a molecular weight of 877.14 g/mol. Its IUPAC name is [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162943084
Molecular FormulaC51H68N6O7
Molecular Weight877.14 g/mol
Exact Mass876.51
IUPAC Name[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CC2C=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O
InChIInChI=1S/C51H68N6O7/c1-6-54-41-25-36-12-8-7-11-35(36)24-40(41)42(15-10-22-58)63-48(62)51-47(61)45-37(27-49(3,4)26-34-18-19-43(52)56-29-34)13-9-14-39(45)46(60)50(51,64-51)28-38(30-59)32(2)16-17-33-20-21-55-44(23-33)57-31-53-5/h8-9,12-14,18-21,23,29,35-36,40-42,53-54,58-59H,6-7,10-11,15-17,22,24-28,30-31H2,1-5H3,(H2,52,56)(H,55,57)
InChIKeyDCAXUZNELJRZEX-UHFFFAOYSA-N
XLogP6.33
TPSA201.32 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.14
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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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Related Compounds

[(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
17-[(6-amino-3-pyridinyl)methyl]-30-(ethylamino)-25-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-4-(3-hydroxypropyl)-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
CID 162797329
[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
methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162809271
2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791927
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162871204
[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162794733
(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
CID 163047488
[5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793979
[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
2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163018660
methyl (1aS,7aR)-7a-[(E)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793976

Frequently Asked Questions

What is the IUPAC name of [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162943084) is [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1CC2C=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(NCNC)c1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O.
What is the InChIKey of [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 DCAXUZNELJRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N6O7/c1-6-54-41-25-36-12-8-7-11-35(36)24-40(41)42(15-10-22-58)63-48(62)51-47(61)45-37(27-49(3,4)26-34-18-19-43(52)56-29-34)13-9-14-39(45)46(60)50(51,64-51)28-38(30-59)32(2)16-17-33-20-21-55-44(23-33)57-31-53-5/h8-9,12-14,18-21,23,29,35-36,40-42,53-54,58-59H,6-7,10-11,15-17,22,24-28,30-31H2,1-5H3,(H2,52,56)(H,55,57).
What are the key properties of [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 877.14 g/mol, XLogP of 6.33, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-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 162943084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).