2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C30H36N2O7 — CID 163170185

IUPAC2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESC/C(CC1(C2=CCNC(N)=C2)CCCCC1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H36N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,15,32-34H,2,5-6,10-14,16-18,31H2,1H3/b20-19-/t29-,30-/m0/s1
InChIKeyVBCGWFXDCAGDJE-BFICSWAHSA-N
MW536.63 g/mol
LogP2.48
Rot. Bonds9

About 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163170185) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163170185
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESC/C(CC1(C2=CCNC(N)=C2)CCCCC1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H36N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,15,32-34H,2,5-6,10-14,16-18,31H2,1H3/b20-19-/t29-,30-/m0/s1
InChIKeyVBCGWFXDCAGDJE-BFICSWAHSA-N
XLogP2.48
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[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-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
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162792037
[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163140964
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
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
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
[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163182485
[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
hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162991133
2-hydroxyethyl 1-methylcyclohexane-1-carboxylate
CID 165353506
methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162794785

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163170185) is 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is C/C(CC1(C2=CCNC(N)=C2)CCCCC1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is VBCGWFXDCAGDJE-BFICSWAHSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,15,32-34H,2,5-6,10-14,16-18,31H2,1H3/b20-19-/t29-,30-/m0/s1.
What are the key properties of 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163170185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).